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 16:29:42 -112.223696 4.7783 BFGS: 1 16:29:42 -113.351324 3.1127 BFGS: 2 16:29:42 -114.243428 1.4272 BFGS: 3 16:29:42 -114.703870 1.0860 BFGS: 4 16:29:42 -114.915017 1.0265 BFGS: 5 16:29:42 -115.055992 1.0785 BFGS: 6 16:29:42 -115.183582 1.1747 BFGS: 7 16:29:42 -115.307832 1.2199 BFGS: 8 16:29:42 -115.478017 1.2983 BFGS: 9 16:29:42 -115.625631 1.4948 BFGS: 10 16:29:42 -115.775737 1.5618 BFGS: 11 16:29:42 -115.921508 1.5463 BFGS: 12 16:29:42 -116.058880 1.4754 BFGS: 13 16:29:42 -116.185257 1.3664 BFGS: 14 16:29:42 -116.298986 1.2294 BFGS: 15 16:29:42 -116.398890 1.1237 BFGS: 16 16:29:42 -116.484434 1.0898 BFGS: 17 16:29:42 -116.556034 1.0547 BFGS: 18 16:29:42 -116.615467 1.0192 BFGS: 19 16:29:42 -116.665928 0.9846 BFGS: 20 16:29:42 -116.711261 0.9522 BFGS: 21 16:29:42 -116.754561 0.9227 BFGS: 22 16:29:42 -116.797395 0.8961 BFGS: 23 16:29:42 -116.840102 0.8720 BFGS: 24 16:29:42 -116.882442 0.8497 BFGS: 25 16:29:42 -116.924051 0.8288 BFGS: 26 16:29:42 -116.964661 0.8087 BFGS: 27 16:29:42 -117.004150 0.7894 BFGS: 28 16:29:42 -117.042523 0.7705 BFGS: 29 16:29:42 -117.079859 0.7520 BFGS: 30 16:29:42 -117.116272 0.7418 BFGS: 31 16:29:42 -117.151884 0.7744 BFGS: 32 16:29:42 -117.186801 0.8012 BFGS: 33 16:29:42 -117.221117 0.8228 BFGS: 34 16:29:42 -117.254902 0.8399 BFGS: 35 16:29:42 -117.288211 0.8530 BFGS: 36 16:29:42 -117.321083 0.8624 BFGS: 37 16:29:42 -117.353542 0.8686 BFGS: 38 16:29:42 -117.385603 0.8719 BFGS: 39 16:29:42 -117.417268 0.8725 BFGS: 40 16:29:42 -117.448537 0.8707 BFGS: 41 16:29:43 -117.479401 0.8667 BFGS: 42 16:29:43 -117.509846 0.8607 BFGS: 43 16:29:43 -117.539857 0.8528 BFGS: 44 16:29:43 -117.569415 0.8433 BFGS: 45 16:29:43 -117.598501 0.8322 BFGS: 46 16:29:43 -117.627094 0.8198 BFGS: 47 16:29:43 -117.655173 0.8062 BFGS: 48 16:29:43 -117.682718 0.7915 BFGS: 49 16:29:43 -117.709709 0.7757 BFGS: 50 16:29:43 -117.736127 0.7591 BFGS: 51 16:29:43 -117.761955 0.7417 BFGS: 52 16:29:43 -117.787179 0.7236 BFGS: 53 16:29:43 -117.811785 0.7050 BFGS: 54 16:29:43 -117.835761 0.6859 BFGS: 55 16:29:43 -117.859098 0.6663 BFGS: 56 16:29:43 -117.881788 0.6464 BFGS: 57 16:29:43 -117.903826 0.6263 BFGS: 58 16:29:43 -117.925208 0.6060 BFGS: 59 16:29:43 -117.945933 0.5855 BFGS: 60 16:29:43 -117.966001 0.5650 BFGS: 61 16:29:43 -117.985413 0.5445 BFGS: 62 16:29:43 -118.004172 0.5240 BFGS: 63 16:29:43 -118.022283 0.5036 BFGS: 64 16:29:43 -118.039753 0.4833 BFGS: 65 16:29:43 -118.056587 0.4632 BFGS: 66 16:29:43 -118.072793 0.4433 BFGS: 67 16:29:43 -118.088382 0.4236 BFGS: 68 16:29:43 -118.103361 0.4042 BFGS: 69 16:29:43 -118.117742 0.3850 BFGS: 70 16:29:43 -118.131535 0.3662 BFGS: 71 16:29:43 -118.144752 0.3477 BFGS: 72 16:29:43 -118.157403 0.3296 BFGS: 73 16:29:43 -118.169501 0.3118 BFGS: 74 16:29:43 -118.181058 0.2944 BFGS: 75 16:29:43 -118.192085 0.2774 BFGS: 76 16:29:43 -118.202596 0.2654 BFGS: 77 16:29:43 -118.212603 0.2583 BFGS: 78 16:29:43 -118.222117 0.2510 BFGS: 79 16:29:43 -118.231151 0.2435 BFGS: 80 16:29:43 -118.239718 0.2358 BFGS: 81 16:29:43 -118.247829 0.2280 BFGS: 82 16:29:43 -118.255496 0.2200 BFGS: 83 16:29:43 -118.262731 0.2119 BFGS: 84 16:29:43 -118.269546 0.2036 BFGS: 85 16:29:43 -118.275952 0.1952 BFGS: 86 16:29:43 -118.281960 0.1867 BFGS: 87 16:29:43 -118.287580 0.1781 BFGS: 88 16:29:43 -118.292825 0.1694 BFGS: 89 16:29:43 -118.297704 0.1606 BFGS: 90 16:29:43 -118.302228 0.1517 BFGS: 91 16:29:43 -118.306406 0.1427 BFGS: 92 16:29:43 -118.310249 0.1337 BFGS: 93 16:29:43 -118.313767 0.1246 BFGS: 94 16:29:43 -118.316968 0.1155 BFGS: 95 16:29:43 -118.319862 0.1063 BFGS: 96 16:29:43 -118.322457 0.0971 BFGS: 97 16:29:43 -118.324764 0.0879 BFGS: 98 16:29:43 -118.326789 0.0786 BFGS: 99 16:29:43 -118.328542 0.0693 BFGS: 100 16:29:43 -118.330031 0.0600 BFGS: 101 16:29:43 -118.331263 0.0506 BFGS: 102 16:29:43 -118.332248 0.0413 BFGS: 103 16:29:43 -118.332992 0.0319 BFGS: 104 16:29:43 -118.333504 0.0225 BFGS: 105 16:29:43 -118.333792 0.0164 BFGS: 106 16:29:43 -118.333870 0.0152 BFGS: 107 16:29:43 -118.333877 0.0132 BFGS: 108 16:29:43 -118.333900 0.0030 BFGS: 109 16:29:43 -118.333903 0.0031 BFGS: 110 16:29:43 -118.333904 0.0032 BFGS: 111 16:29:43 -118.333904 0.0030 BFGS: 112 16:29:43 -118.333905 0.0021 BFGS: 113 16:29:43 -118.333905 0.0011 BFGS: 114 16:29:43 -118.333905 0.0007 BFGS: 115 16:29:43 -118.333905 0.0004 BFGS: 116 16:29:43 -118.333905 0.0001 BFGS: 117 16:29:43 -118.333905 0.0000 BFGS: 118 16:29:43 -118.333905 0.0000 BFGS: 119 16:29:43 -118.333905 0.0000 BFGS: 120 16:29:43 -118.333905 0.0000 BFGS: 121 16:29:43 -118.333905 0.0000 BFGS: 122 16:29:43 -118.333905 0.0000 BFGS: 123 16:29:43 -118.333905 0.0000 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 16:29:48 -101.176566 12.8738 BFGS: 1 16:29:48 -104.528160 2.1771 BFGS: 2 16:29:48 -105.134490 1.5273 BFGS: 3 16:29:48 -105.512025 1.2866 BFGS: 4 16:29:48 -105.624206 1.2870 BFGS: 5 16:29:48 -105.712746 1.2455 BFGS: 6 16:29:48 -105.794434 1.1867 BFGS: 7 16:29:48 -105.876000 1.1201 BFGS: 8 16:29:48 -105.956725 1.0493 BFGS: 9 16:29:48 -106.035009 0.9760 BFGS: 10 16:29:48 -106.109334 0.9090 BFGS: 11 16:29:48 -106.178400 0.8610 BFGS: 12 16:29:48 -106.241128 0.7905 BFGS: 13 16:29:48 -106.296624 0.7014 BFGS: 14 16:29:48 -106.344169 0.5961 BFGS: 15 16:29:48 -106.383233 0.5034 BFGS: 16 16:29:48 -106.413510 0.4182 BFGS: 17 16:29:48 -106.435019 0.3300 BFGS: 18 16:29:48 -106.448370 0.3359 BFGS: 19 16:29:48 -106.455451 0.3685 BFGS: 20 16:29:48 -106.460742 0.3479 BFGS: 21 16:29:48 -106.475660 0.2633 BFGS: 22 16:29:48 -106.485822 0.2365 BFGS: 23 16:29:48 -106.491929 0.1565 BFGS: 24 16:29:48 -106.493953 0.1978 BFGS: 25 16:29:48 -106.496188 0.2377 BFGS: 26 16:29:48 -106.500261 0.2874 BFGS: 27 16:29:49 -106.506828 0.3338 BFGS: 28 16:29:49 -106.513796 0.3630 BFGS: 29 16:29:49 -106.521336 0.3855 BFGS: 30 16:29:49 -106.529321 0.4106 BFGS: 31 16:29:49 -106.537606 0.4437 BFGS: 32 16:29:49 -106.546004 0.4749 BFGS: 33 16:29:49 -106.554681 0.5041 BFGS: 34 16:29:49 -106.563788 0.5307 BFGS: 35 16:29:49 -106.573447 0.5545 BFGS: 36 16:29:49 -106.583757 0.5751 BFGS: 37 16:29:49 -106.594785 0.5926 BFGS: 38 16:29:49 -106.606577 0.6070 BFGS: 39 16:29:49 -106.619154 0.6183 BFGS: 40 16:29:49 -106.632518 0.6268 BFGS: 41 16:29:49 -106.646664 0.6327 BFGS: 42 16:29:49 -106.661575 0.6363 BFGS: 43 16:29:49 -106.677231 0.6376 BFGS: 44 16:29:49 -106.693608 0.6370 BFGS: 45 16:29:49 -106.710685 0.6346 BFGS: 46 16:29:49 -106.728438 0.6306 BFGS: 47 16:29:49 -106.746848 0.6252 BFGS: 48 16:29:49 -106.765894 0.6184 BFGS: 49 16:29:49 -106.785559 0.6134 BFGS: 50 16:29:49 -106.805830 0.6182 BFGS: 51 16:29:49 -106.826694 0.6226 BFGS: 52 16:29:49 -106.848140 0.6268 BFGS: 53 16:29:49 -106.870161 0.6309 BFGS: 54 16:29:49 -106.892753 0.6347 BFGS: 55 16:29:49 -106.915911 0.6385 BFGS: 56 16:29:49 -106.939635 0.6421 BFGS: 57 16:29:49 -106.963926 0.6457 BFGS: 58 16:29:49 -106.988788 0.6493 BFGS: 59 16:29:49 -107.014227 0.6529 BFGS: 60 16:29:49 -107.040249 0.6565 BFGS: 61 16:29:49 -107.066865 0.6603 BFGS: 62 16:29:49 -107.094087 0.6641 BFGS: 63 16:29:49 -107.121928 0.6681 BFGS: 64 16:29:49 -107.150406 0.6722 BFGS: 65 16:29:49 -107.179538 0.6765 BFGS: 66 16:29:49 -107.209346 0.6811 BFGS: 67 16:29:49 -107.239852 0.6860 BFGS: 68 16:29:49 -107.271082 0.6911 BFGS: 69 16:29:49 -107.303065 0.6966 BFGS: 70 16:29:49 -107.335830 0.7025 BFGS: 71 16:29:49 -107.369411 0.7088 BFGS: 72 16:29:49 -107.403845 0.7155 BFGS: 73 16:29:49 -107.439171 0.7228 BFGS: 74 16:29:49 -107.475432 0.7306 BFGS: 75 16:29:49 -107.512673 0.7389 BFGS: 76 16:29:49 -107.550943 0.7479 BFGS: 77 16:29:49 -107.590296 0.7576 BFGS: 78 16:29:49 -107.630789 0.7681 BFGS: 79 16:29:49 -107.672482 0.7793 BFGS: 80 16:29:49 -107.715442 0.7913 BFGS: 81 16:29:49 -107.759738 0.8043 BFGS: 82 16:29:49 -107.805444 0.8182 BFGS: 83 16:29:49 -107.852641 0.8331 BFGS: 84 16:29:49 -107.901413 0.8491 BFGS: 85 16:29:49 -107.951852 0.8663 BFGS: 86 16:29:49 -108.004053 0.8846 BFGS: 87 16:29:49 -108.058119 0.9043 BFGS: 88 16:29:49 -108.114158 0.9252 BFGS: 89 16:29:49 -108.172287 0.9476 BFGS: 90 16:29:49 -108.232625 0.9715 BFGS: 91 16:29:49 -108.295303 0.9969 BFGS: 92 16:29:49 -108.360454 1.0239 BFGS: 93 16:29:49 -108.428223 1.0526 BFGS: 94 16:29:49 -108.498757 1.0831 BFGS: 95 16:29:49 -108.572214 1.1153 BFGS: 96 16:29:49 -108.648757 1.1493 BFGS: 97 16:29:49 -108.728554 1.1853 BFGS: 98 16:29:49 -108.811780 1.2231 BFGS: 99 16:29:49 -108.898617 1.2628 BFGS: 100 16:29:49 -108.989248 1.3045 BFGS: 101 16:29:49 -109.083863 1.3480 BFGS: 102 16:29:50 -109.182649 1.3934 BFGS: 103 16:29:50 -109.285797 1.4407 BFGS: 104 16:29:50 -109.393494 1.4897 BFGS: 105 16:29:50 -109.505923 1.5402 BFGS: 106 16:29:50 -109.623258 1.5923 BFGS: 107 16:29:50 -109.745663 1.6456 BFGS: 108 16:29:50 -109.873284 1.6999 BFGS: 109 16:29:50 -110.006248 1.7550 BFGS: 110 16:29:50 -110.144655 1.8104 BFGS: 111 16:29:50 -110.288572 1.8659 BFGS: 112 16:29:50 -110.438028 1.9208 BFGS: 113 16:29:50 -110.593006 1.9747 BFGS: 114 16:29:50 -110.753433 2.0270 BFGS: 115 16:29:50 -110.919180 2.0769 BFGS: 116 16:29:50 -111.090046 2.1237 BFGS: 117 16:29:50 -111.265762 2.1665 BFGS: 118 16:29:50 -111.445983 2.2046 BFGS: 119 16:29:50 -111.630292 2.2369 BFGS: 120 16:29:50 -111.818211 2.2625 BFGS: 121 16:29:50 -112.009221 2.2805 BFGS: 122 16:29:50 -112.202829 2.2901 BFGS: 123 16:29:50 -112.399186 2.2919 BFGS: 124 16:29:50 -112.596595 2.2834 BFGS: 125 16:29:50 -112.793619 2.2629 BFGS: 126 16:29:50 -112.989007 2.2291 BFGS: 127 16:29:50 -113.181457 2.1809 BFGS: 128 16:29:50 -113.369622 2.1175 BFGS: 129 16:29:50 -113.552142 2.0377 BFGS: 130 16:29:50 -113.727672 1.9411 BFGS: 131 16:29:50 -113.894943 1.8269 BFGS: 132 16:29:50 -114.052807 1.6949 BFGS: 133 16:29:50 -114.187627 1.5595 BFGS: 134 16:29:50 -114.302815 1.4241 BFGS: 135 16:29:50 -114.401779 1.2914 BFGS: 136 16:29:50 -114.487565 1.1633 BFGS: 137 16:29:50 -114.562794 1.0409 BFGS: 138 16:29:50 -114.629665 1.0378 BFGS: 139 16:29:50 -114.689987 1.0871 BFGS: 140 16:29:50 -114.745231 1.1297 BFGS: 141 16:29:50 -114.796572 1.1658 BFGS: 142 16:29:50 -114.844944 1.1960 BFGS: 143 16:29:50 -114.891079 1.2208 BFGS: 144 16:29:50 -114.935552 1.2412 BFGS: 145 16:29:50 -114.978806 1.2577 BFGS: 146 16:29:50 -115.021192 1.2711 BFGS: 147 16:29:50 -115.062983 1.2823 BFGS: 148 16:29:50 -115.104398 1.2918 BFGS: 149 16:29:50 -115.145619 1.3003 BFGS: 150 16:29:50 -115.186798 1.3085 BFGS: 151 16:29:50 -115.228072 1.3168 BFGS: 152 16:29:50 -115.269569 1.3257 BFGS: 153 16:29:50 -115.311410 1.3357 BFGS: 154 16:29:50 -115.353714 1.3471 BFGS: 155 16:29:50 -115.396587 1.3604 BFGS: 156 16:29:50 -115.440075 1.3760 BFGS: 157 16:29:50 -115.485551 1.3921 BFGS: 158 16:29:50 -115.534554 1.4073 BFGS: 159 16:29:50 -115.588487 1.4211 BFGS: 160 16:29:50 -115.648987 1.4335 BFGS: 161 16:29:50 -115.718199 1.4448 BFGS: 162 16:29:50 -115.798906 1.4551 BFGS: 163 16:29:50 -115.894147 1.4636 BFGS: 164 16:29:50 -116.005252 1.4675 BFGS: 165 16:29:50 -116.127867 1.4632 BFGS: 166 16:29:50 -116.251066 1.4558 BFGS: 167 16:29:50 -116.368602 1.4531 BFGS: 168 16:29:50 -116.480679 1.4539 BFGS: 169 16:29:50 -116.588154 1.4528 BFGS: 170 16:29:50 -116.690276 1.4418 BFGS: 171 16:29:50 -116.784874 1.4209 BFGS: 172 16:29:50 -116.871791 1.3954 BFGS: 173 16:29:50 -116.952348 1.3669 BFGS: 174 16:29:50 -117.027563 1.3359 BFGS: 175 16:29:50 -117.098155 1.3030 BFGS: 176 16:29:50 -117.164657 1.2684 BFGS: 177 16:29:50 -117.227477 1.2325 BFGS: 178 16:29:50 -117.286937 1.1955 BFGS: 179 16:29:50 -117.343298 1.1577 BFGS: 180 16:29:50 -117.396778 1.1192 BFGS: 181 16:29:50 -117.447562 1.0803 BFGS: 182 16:29:50 -117.495810 1.0412 BFGS: 183 16:29:50 -117.541662 1.0020 BFGS: 184 16:29:50 -117.585245 0.9629 BFGS: 185 16:29:50 -117.626674 0.9239 BFGS: 186 16:29:50 -117.666053 0.8853 BFGS: 187 16:29:50 -117.703480 0.8470 BFGS: 188 16:29:50 -117.739044 0.8092 BFGS: 189 16:29:50 -117.772829 0.7719 BFGS: 190 16:29:50 -117.804917 0.7352 BFGS: 191 16:29:50 -117.835381 0.6991 BFGS: 192 16:29:50 -117.864293 0.6637 BFGS: 193 16:29:50 -117.891720 0.6290 BFGS: 194 16:29:50 -117.917729 0.5951 BFGS: 195 16:29:50 -117.942378 0.5619 BFGS: 196 16:29:50 -117.965729 0.5294 BFGS: 197 16:29:50 -117.987836 0.4977 BFGS: 198 16:29:50 -118.008755 0.4668 BFGS: 199 16:29:50 -118.028536 0.4367 BFGS: 200 16:29:50 -118.047230 0.4074 BFGS: 201 16:29:50 -118.064884 0.3788 BFGS: 202 16:29:50 -118.081546 0.3511 BFGS: 203 16:29:50 -118.097259 0.3241 BFGS: 204 16:29:50 -118.112068 0.2980 BFGS: 205 16:29:50 -118.126014 0.2727 BFGS: 206 16:29:50 -118.139138 0.2483 BFGS: 207 16:29:50 -118.151481 0.2248 BFGS: 208 16:29:50 -118.163080 0.2157 BFGS: 209 16:29:50 -118.173973 0.2070 BFGS: 210 16:29:50 -118.184198 0.1985 BFGS: 211 16:29:50 -118.193791 0.1902 BFGS: 212 16:29:50 -118.202786 0.1820 BFGS: 213 16:29:50 -118.211218 0.1740 BFGS: 214 16:29:50 -118.219121 0.1661 BFGS: 215 16:29:50 -118.226528 0.1584 BFGS: 216 16:29:50 -118.233470 0.1509 BFGS: 217 16:29:50 -118.239979 0.1436 BFGS: 218 16:29:50 -118.246084 0.1364 BFGS: 219 16:29:50 -118.251815 0.1293 BFGS: 220 16:29:50 -118.257200 0.1224 BFGS: 221 16:29:50 -118.262266 0.1157 BFGS: 222 16:29:50 -118.267038 0.1091 BFGS: 223 16:29:50 -118.271541 0.1175 BFGS: 224 16:29:51 -118.275798 0.1268 BFGS: 225 16:29:51 -118.279830 0.1358 BFGS: 226 16:29:51 -118.283657 0.1443 BFGS: 227 16:29:51 -118.287298 0.1521 BFGS: 228 16:29:51 -118.290768 0.1592 BFGS: 229 16:29:51 -118.294082 0.1654 BFGS: 230 16:29:51 -118.297254 0.1708 BFGS: 231 16:29:51 -118.300294 0.1753 BFGS: 232 16:29:51 -118.303212 0.1787 BFGS: 233 16:29:51 -118.306016 0.1812 BFGS: 234 16:29:51 -118.308712 0.1825 BFGS: 235 16:29:51 -118.311302 0.1827 BFGS: 236 16:29:51 -118.313790 0.1817 BFGS: 237 16:29:51 -118.316177 0.1794 BFGS: 238 16:29:51 -118.318460 0.1758 BFGS: 239 16:29:51 -118.320636 0.1708 BFGS: 240 16:29:51 -118.322700 0.1642 BFGS: 241 16:29:51 -118.324645 0.1559 BFGS: 242 16:29:51 -118.326459 0.1458 BFGS: 243 16:29:51 -118.328128 0.1333 BFGS: 244 16:29:51 -118.329635 0.1182 BFGS: 245 16:29:51 -118.330953 0.0993 BFGS: 246 16:29:51 -118.332042 0.0745 BFGS: 247 16:29:51 -118.332785 0.0382 BFGS: 248 16:29:51 -118.333067 0.0252 BFGS: 249 16:29:51 -118.333610 0.0066 BFGS: 250 16:29:51 -118.333846 0.0043 BFGS: 251 16:29:51 -118.333902 0.0048 BFGS: 252 16:29:51 -118.333904 0.0028 BFGS: 253 16:29:51 -118.333905 0.0014 BFGS: 254 16:29:51 -118.333905 0.0008 BFGS: 255 16:29:51 -118.333905 0.0005 BFGS: 256 16:29:51 -118.333905 0.0003 BFGS: 257 16:29:51 -118.333905 0.0001 BFGS: 258 16:29:51 -118.333905 0.0000 BFGS: 259 16:29:51 -118.333905 0.0000 BFGS: 260 16:29:51 -118.333905 0.0000 BFGS: 261 16:29:51 -118.333905 0.0000 BFGS: 262 16:29:51 -118.333905 0.0000 BFGS: 263 16:29:51 -118.333905 0.0000 BFGS: 264 16:29:51 -118.333905 0.0000 BFGS: 265 16:29:51 -118.333905 0.0000 BFGS: 266 16:29:51 -118.333905 0.0000 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.