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 16:29:54 -112.223696 4.7783 BFGS: 1 16:29:54 -113.351324 3.1127 BFGS: 2 16:29:54 -114.243428 1.4272 BFGS: 3 16:29:54 -114.703870 1.0860 BFGS: 4 16:29:54 -114.915017 1.0265 BFGS: 5 16:29:54 -115.055992 1.0785 BFGS: 6 16:29:54 -115.183582 1.1747 BFGS: 7 16:29:54 -115.307832 1.2199 BFGS: 8 16:29:54 -115.478014 1.2983 BFGS: 9 16:29:54 -115.625624 1.4948 BFGS: 10 16:29:54 -115.775727 1.5618 BFGS: 11 16:29:54 -115.921494 1.5463 BFGS: 12 16:29:54 -116.058863 1.4755 BFGS: 13 16:29:54 -116.185240 1.3665 BFGS: 14 16:29:54 -116.298969 1.2295 BFGS: 15 16:29:54 -116.398874 1.1238 BFGS: 16 16:29:54 -116.484420 1.0898 BFGS: 17 16:29:54 -116.556023 1.0547 BFGS: 18 16:29:54 -116.615459 1.0192 BFGS: 19 16:29:54 -116.665923 0.9846 BFGS: 20 16:29:54 -116.711258 0.9522 BFGS: 21 16:29:54 -116.754559 0.9227 BFGS: 22 16:29:54 -116.797394 0.8961 BFGS: 23 16:29:54 -116.840103 0.8720 BFGS: 24 16:29:54 -116.882443 0.8497 BFGS: 25 16:29:54 -116.924053 0.8288 BFGS: 26 16:29:55 -116.964663 0.8087 BFGS: 27 16:29:55 -117.004152 0.7894 BFGS: 28 16:29:55 -117.042524 0.7705 BFGS: 29 16:29:55 -117.079860 0.7520 BFGS: 30 16:29:55 -117.116273 0.7418 BFGS: 31 16:29:55 -117.151884 0.7744 BFGS: 32 16:29:55 -117.186801 0.8012 BFGS: 33 16:29:55 -117.221116 0.8228 BFGS: 34 16:29:55 -117.254901 0.8399 BFGS: 35 16:29:55 -117.288210 0.8530 BFGS: 36 16:29:55 -117.321081 0.8624 BFGS: 37 16:29:55 -117.353540 0.8686 BFGS: 38 16:29:55 -117.385600 0.8719 BFGS: 39 16:29:55 -117.417265 0.8725 BFGS: 40 16:29:55 -117.448534 0.8707 BFGS: 41 16:29:55 -117.479397 0.8667 BFGS: 42 16:29:55 -117.509842 0.8607 BFGS: 43 16:29:55 -117.539853 0.8528 BFGS: 44 16:29:55 -117.569411 0.8433 BFGS: 45 16:29:55 -117.598497 0.8323 BFGS: 46 16:29:55 -117.627090 0.8199 BFGS: 47 16:29:55 -117.655169 0.8062 BFGS: 48 16:29:55 -117.682713 0.7915 BFGS: 49 16:29:55 -117.709704 0.7757 BFGS: 50 16:29:55 -117.736122 0.7591 BFGS: 51 16:29:55 -117.761951 0.7417 BFGS: 52 16:29:55 -117.787175 0.7237 BFGS: 53 16:29:55 -117.811781 0.7050 BFGS: 54 16:29:55 -117.835757 0.6859 BFGS: 55 16:29:55 -117.859094 0.6663 BFGS: 56 16:29:55 -117.881784 0.6465 BFGS: 57 16:29:55 -117.903823 0.6263 BFGS: 58 16:29:55 -117.925205 0.6060 BFGS: 59 16:29:55 -117.945930 0.5856 BFGS: 60 16:29:55 -117.965998 0.5651 BFGS: 61 16:29:55 -117.985410 0.5445 BFGS: 62 16:29:55 -118.004170 0.5240 BFGS: 63 16:29:55 -118.022281 0.5036 BFGS: 64 16:29:56 -118.039751 0.4834 BFGS: 65 16:29:56 -118.056585 0.4632 BFGS: 66 16:29:56 -118.072792 0.4433 BFGS: 67 16:29:56 -118.088380 0.4236 BFGS: 68 16:29:56 -118.103360 0.4042 BFGS: 69 16:29:56 -118.117741 0.3851 BFGS: 70 16:29:56 -118.131534 0.3662 BFGS: 71 16:29:56 -118.144751 0.3477 BFGS: 72 16:29:56 -118.157402 0.3296 BFGS: 73 16:29:56 -118.169500 0.3118 BFGS: 74 16:29:56 -118.181057 0.2944 BFGS: 75 16:29:56 -118.192085 0.2774 BFGS: 76 16:29:56 -118.202596 0.2654 BFGS: 77 16:29:56 -118.212603 0.2583 BFGS: 78 16:29:56 -118.222117 0.2510 BFGS: 79 16:29:56 -118.231151 0.2435 BFGS: 80 16:29:56 -118.239718 0.2358 BFGS: 81 16:29:56 -118.247829 0.2280 BFGS: 82 16:29:56 -118.255496 0.2200 BFGS: 83 16:29:56 -118.262731 0.2119 BFGS: 84 16:29:56 -118.269546 0.2036 BFGS: 85 16:29:56 -118.275952 0.1952 BFGS: 86 16:29:56 -118.281960 0.1867 BFGS: 87 16:29:56 -118.287580 0.1781 BFGS: 88 16:29:56 -118.292825 0.1694 BFGS: 89 16:29:56 -118.297704 0.1606 BFGS: 90 16:29:56 -118.302228 0.1517 BFGS: 91 16:29:56 -118.306406 0.1427 BFGS: 92 16:29:56 -118.310249 0.1337 BFGS: 93 16:29:56 -118.313767 0.1246 BFGS: 94 16:29:56 -118.316968 0.1155 BFGS: 95 16:29:56 -118.319862 0.1063 BFGS: 96 16:29:56 -118.322457 0.0971 BFGS: 97 16:29:56 -118.324764 0.0879 BFGS: 98 16:29:56 -118.326789 0.0786 BFGS: 99 16:29:56 -118.328542 0.0693 BFGS: 100 16:29:56 -118.330031 0.0600 BFGS: 101 16:29:56 -118.331263 0.0506 BFGS: 102 16:29:56 -118.332248 0.0413 BFGS: 103 16:29:56 -118.332992 0.0319 BFGS: 104 16:29:56 -118.333504 0.0225 BFGS: 105 16:29:56 -118.333792 0.0164 BFGS: 106 16:29:56 -118.333870 0.0152 BFGS: 107 16:29:56 -118.333877 0.0132 BFGS: 108 16:29:56 -118.333900 0.0030 BFGS: 109 16:29:56 -118.333903 0.0031 BFGS: 110 16:29:56 -118.333904 0.0032 BFGS: 111 16:29:56 -118.333904 0.0030 BFGS: 112 16:29:56 -118.333905 0.0021 BFGS: 113 16:29:56 -118.333905 0.0011 BFGS: 114 16:29:56 -118.333905 0.0007 BFGS: 115 16:29:56 -118.333905 0.0004 BFGS: 116 16:29:56 -118.333905 0.0001 BFGS: 117 16:29:56 -118.333905 0.0000 BFGS: 118 16:29:57 -118.333905 0.0000 BFGS: 119 16:29:57 -118.333905 0.0000 BFGS: 120 16:29:57 -118.333905 0.0000 BFGS: 121 16:29:57 -118.333905 0.0000 BFGS: 122 16:29:57 -118.333905 0.0000 BFGS: 123 16:29:57 -118.333905 0.0000 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 16:30:02 -101.176566 12.8738 BFGS: 1 16:30:02 -104.528160 2.1771 BFGS: 2 16:30:02 -105.134490 1.5273 BFGS: 3 16:30:02 -105.512025 1.2866 BFGS: 4 16:30:02 -105.624206 1.2870 BFGS: 5 16:30:02 -105.712746 1.2455 BFGS: 6 16:30:02 -105.794434 1.1867 BFGS: 7 16:30:02 -105.876000 1.1201 BFGS: 8 16:30:02 -105.956725 1.0493 BFGS: 9 16:30:02 -106.035009 0.9760 BFGS: 10 16:30:02 -106.109334 0.9090 BFGS: 11 16:30:02 -106.178400 0.8610 BFGS: 12 16:30:02 -106.241128 0.7905 BFGS: 13 16:30:02 -106.296624 0.7014 BFGS: 14 16:30:02 -106.344169 0.5961 BFGS: 15 16:30:02 -106.383233 0.5034 BFGS: 16 16:30:02 -106.413510 0.4182 BFGS: 17 16:30:02 -106.435019 0.3300 BFGS: 18 16:30:02 -106.448370 0.3359 BFGS: 19 16:30:02 -106.455451 0.3685 BFGS: 20 16:30:02 -106.460742 0.3479 BFGS: 21 16:30:02 -106.475660 0.2633 BFGS: 22 16:30:02 -106.485822 0.2365 BFGS: 23 16:30:02 -106.491929 0.1565 BFGS: 24 16:30:02 -106.493953 0.1978 BFGS: 25 16:30:02 -106.496188 0.2377 BFGS: 26 16:30:02 -106.500261 0.2874 BFGS: 27 16:30:02 -106.506828 0.3338 BFGS: 28 16:30:02 -106.513796 0.3630 BFGS: 29 16:30:02 -106.521336 0.3854 BFGS: 30 16:30:02 -106.529321 0.4106 BFGS: 31 16:30:03 -106.537606 0.4437 BFGS: 32 16:30:03 -106.546003 0.4749 BFGS: 33 16:30:03 -106.554681 0.5041 BFGS: 34 16:30:03 -106.563787 0.5307 BFGS: 35 16:30:03 -106.573445 0.5545 BFGS: 36 16:30:03 -106.583754 0.5751 BFGS: 37 16:30:03 -106.594782 0.5926 BFGS: 38 16:30:03 -106.606572 0.6070 BFGS: 39 16:30:03 -106.619147 0.6183 BFGS: 40 16:30:03 -106.632510 0.6269 BFGS: 41 16:30:03 -106.646654 0.6328 BFGS: 42 16:30:03 -106.661563 0.6363 BFGS: 43 16:30:03 -106.677217 0.6377 BFGS: 44 16:30:03 -106.693593 0.6371 BFGS: 45 16:30:03 -106.710668 0.6347 BFGS: 46 16:30:03 -106.728420 0.6307 BFGS: 47 16:30:03 -106.746828 0.6253 BFGS: 48 16:30:03 -106.765872 0.6185 BFGS: 49 16:30:03 -106.785537 0.6135 BFGS: 50 16:30:03 -106.805807 0.6182 BFGS: 51 16:30:03 -106.826670 0.6226 BFGS: 52 16:30:03 -106.848115 0.6269 BFGS: 53 16:30:03 -106.870136 0.6309 BFGS: 54 16:30:03 -106.892727 0.6347 BFGS: 55 16:30:03 -106.915885 0.6385 BFGS: 56 16:30:03 -106.939609 0.6421 BFGS: 57 16:30:03 -106.963900 0.6458 BFGS: 58 16:30:03 -106.988762 0.6493 BFGS: 59 16:30:03 -107.014201 0.6529 BFGS: 60 16:30:03 -107.040223 0.6566 BFGS: 61 16:30:03 -107.066840 0.6603 BFGS: 62 16:30:03 -107.094062 0.6641 BFGS: 63 16:30:03 -107.121904 0.6681 BFGS: 64 16:30:03 -107.150382 0.6722 BFGS: 65 16:30:03 -107.179515 0.6766 BFGS: 66 16:30:03 -107.209324 0.6812 BFGS: 67 16:30:03 -107.239830 0.6860 BFGS: 68 16:30:03 -107.271061 0.6912 BFGS: 69 16:30:03 -107.303045 0.6967 BFGS: 70 16:30:03 -107.335811 0.7025 BFGS: 71 16:30:03 -107.369393 0.7088 BFGS: 72 16:30:03 -107.403828 0.7156 BFGS: 73 16:30:03 -107.439155 0.7228 BFGS: 74 16:30:03 -107.475416 0.7306 BFGS: 75 16:30:03 -107.512658 0.7390 BFGS: 76 16:30:03 -107.550929 0.7480 BFGS: 77 16:30:03 -107.590283 0.7577 BFGS: 78 16:30:03 -107.630777 0.7681 BFGS: 79 16:30:03 -107.672471 0.7793 BFGS: 80 16:30:03 -107.715432 0.7914 BFGS: 81 16:30:04 -107.759728 0.8043 BFGS: 82 16:30:04 -107.805436 0.8182 BFGS: 83 16:30:04 -107.852633 0.8332 BFGS: 84 16:30:04 -107.901406 0.8492 BFGS: 85 16:30:04 -107.951846 0.8663 BFGS: 86 16:30:04 -108.004048 0.8847 BFGS: 87 16:30:04 -108.058114 0.9043 BFGS: 88 16:30:04 -108.114154 0.9253 BFGS: 89 16:30:04 -108.172283 0.9477 BFGS: 90 16:30:04 -108.232622 0.9715 BFGS: 91 16:30:04 -108.295300 0.9970 BFGS: 92 16:30:04 -108.360452 1.0240 BFGS: 93 16:30:04 -108.428221 1.0527 BFGS: 94 16:30:04 -108.498756 1.0831 BFGS: 95 16:30:04 -108.572213 1.1153 BFGS: 96 16:30:04 -108.648755 1.1494 BFGS: 97 16:30:04 -108.728552 1.1853 BFGS: 98 16:30:04 -108.811779 1.2231 BFGS: 99 16:30:04 -108.898616 1.2628 BFGS: 100 16:30:04 -108.989247 1.3045 BFGS: 101 16:30:04 -109.083861 1.3480 BFGS: 102 16:30:04 -109.182647 1.3935 BFGS: 103 16:30:04 -109.285795 1.4407 BFGS: 104 16:30:04 -109.393492 1.4897 BFGS: 105 16:30:04 -109.505921 1.5403 BFGS: 106 16:30:04 -109.623256 1.5923 BFGS: 107 16:30:04 -109.745660 1.6456 BFGS: 108 16:30:04 -109.873281 1.6999 BFGS: 109 16:30:04 -110.006244 1.7550 BFGS: 110 16:30:04 -110.144651 1.8104 BFGS: 111 16:30:04 -110.288567 1.8659 BFGS: 112 16:30:04 -110.438023 1.9208 BFGS: 113 16:30:04 -110.593000 1.9747 BFGS: 114 16:30:04 -110.753427 2.0270 BFGS: 115 16:30:04 -110.919173 2.0769 BFGS: 116 16:30:04 -111.090038 2.1237 BFGS: 117 16:30:04 -111.265753 2.1665 BFGS: 118 16:30:04 -111.445973 2.2046 BFGS: 119 16:30:04 -111.630282 2.2369 BFGS: 120 16:30:04 -111.818199 2.2625 BFGS: 121 16:30:04 -112.009207 2.2804 BFGS: 122 16:30:04 -112.202813 2.2901 BFGS: 123 16:30:04 -112.399167 2.2919 BFGS: 124 16:30:04 -112.596574 2.2834 BFGS: 125 16:30:04 -112.793594 2.2628 BFGS: 126 16:30:05 -112.988978 2.2290 BFGS: 127 16:30:05 -113.181423 2.1809 BFGS: 128 16:30:05 -113.369583 2.1174 BFGS: 129 16:30:05 -113.552096 2.0377 BFGS: 130 16:30:05 -113.727619 1.9411 BFGS: 131 16:30:05 -113.894881 1.8269 BFGS: 132 16:30:05 -114.052737 1.6949 BFGS: 133 16:30:05 -114.187559 1.5594 BFGS: 134 16:30:05 -114.302747 1.4240 BFGS: 135 16:30:05 -114.401708 1.2913 BFGS: 136 16:30:05 -114.487490 1.1632 BFGS: 137 16:30:05 -114.562715 1.0408 BFGS: 138 16:30:05 -114.629580 1.0381 BFGS: 139 16:30:05 -114.689897 1.0874 BFGS: 140 16:30:05 -114.745135 1.1300 BFGS: 141 16:30:05 -114.796471 1.1661 BFGS: 142 16:30:05 -114.844839 1.1963 BFGS: 143 16:30:05 -114.890972 1.2212 BFGS: 144 16:30:05 -114.935441 1.2415 BFGS: 145 16:30:05 -114.978694 1.2580 BFGS: 146 16:30:05 -115.021078 1.2714 BFGS: 147 16:30:05 -115.062868 1.2826 BFGS: 148 16:30:05 -115.104282 1.2921 BFGS: 149 16:30:05 -115.145502 1.3006 BFGS: 150 16:30:05 -115.186681 1.3087 BFGS: 151 16:30:05 -115.227956 1.3170 BFGS: 152 16:30:05 -115.269453 1.3259 BFGS: 153 16:30:05 -115.311293 1.3359 BFGS: 154 16:30:05 -115.353597 1.3473 BFGS: 155 16:30:05 -115.396470 1.3606 BFGS: 156 16:30:05 -115.439958 1.3762 BFGS: 157 16:30:05 -115.485438 1.3923 BFGS: 158 16:30:05 -115.534455 1.4074 BFGS: 159 16:30:05 -115.588414 1.4212 BFGS: 160 16:30:05 -115.648957 1.4335 BFGS: 161 16:30:05 -115.718236 1.4447 BFGS: 162 16:30:05 -115.799048 1.4550 BFGS: 163 16:30:05 -115.894445 1.4635 BFGS: 164 16:30:05 -116.005752 1.4672 BFGS: 165 16:30:05 -116.128568 1.4628 BFGS: 166 16:30:05 -116.251896 1.4554 BFGS: 167 16:30:05 -116.369512 1.4526 BFGS: 168 16:30:05 -116.481651 1.4534 BFGS: 169 16:30:05 -116.589175 1.4522 BFGS: 170 16:30:05 -116.691303 1.4410 BFGS: 171 16:30:05 -116.785859 1.4200 BFGS: 172 16:30:05 -116.872719 1.3944 BFGS: 173 16:30:05 -116.953218 1.3658 BFGS: 174 16:30:05 -117.028373 1.3349 BFGS: 175 16:30:05 -117.098908 1.3019 BFGS: 176 16:30:06 -117.165353 1.2673 BFGS: 177 16:30:06 -117.228117 1.2314 BFGS: 178 16:30:06 -117.287524 1.1944 BFGS: 179 16:30:06 -117.343833 1.1566 BFGS: 180 16:30:06 -117.397264 1.1182 BFGS: 181 16:30:06 -117.448001 1.0793 BFGS: 182 16:30:06 -117.496203 1.0402 BFGS: 183 16:30:06 -117.542013 1.0011 BFGS: 184 16:30:06 -117.585557 0.9620 BFGS: 185 16:30:06 -117.626949 0.9230 BFGS: 186 16:30:06 -117.666293 0.8844 BFGS: 187 16:30:06 -117.703687 0.8462 BFGS: 188 16:30:06 -117.739221 0.8084 BFGS: 189 16:30:06 -117.772979 0.7712 BFGS: 190 16:30:06 -117.805041 0.7345 BFGS: 191 16:30:06 -117.835482 0.6985 BFGS: 192 16:30:06 -117.864374 0.6632 BFGS: 193 16:30:06 -117.891783 0.6285 BFGS: 194 16:30:06 -117.917775 0.5946 BFGS: 195 16:30:06 -117.942411 0.5615 BFGS: 196 16:30:06 -117.965749 0.5291 BFGS: 197 16:30:06 -117.987846 0.4974 BFGS: 198 16:30:06 -118.008756 0.4665 BFGS: 199 16:30:06 -118.028530 0.4365 BFGS: 200 16:30:06 -118.047218 0.4072 BFGS: 201 16:30:06 -118.064869 0.3787 BFGS: 202 16:30:06 -118.081528 0.3510 BFGS: 203 16:30:06 -118.097240 0.3241 BFGS: 204 16:30:06 -118.112049 0.2980 BFGS: 205 16:30:06 -118.125996 0.2728 BFGS: 206 16:30:06 -118.139123 0.2484 BFGS: 207 16:30:06 -118.151468 0.2249 BFGS: 208 16:30:06 -118.163072 0.2157 BFGS: 209 16:30:06 -118.173970 0.2070 BFGS: 210 16:30:06 -118.184201 0.1985 BFGS: 211 16:30:06 -118.193799 0.1902 BFGS: 212 16:30:06 -118.202801 0.1820 BFGS: 213 16:30:06 -118.211241 0.1740 BFGS: 214 16:30:06 -118.219151 0.1661 BFGS: 215 16:30:06 -118.226565 0.1584 BFGS: 216 16:30:06 -118.233514 0.1509 BFGS: 217 16:30:06 -118.240030 0.1436 BFGS: 218 16:30:06 -118.246143 0.1364 BFGS: 219 16:30:06 -118.251881 0.1293 BFGS: 220 16:30:06 -118.257273 0.1224 BFGS: 221 16:30:06 -118.262345 0.1157 BFGS: 222 16:30:06 -118.267123 0.1091 BFGS: 223 16:30:06 -118.271631 0.1169 BFGS: 224 16:30:06 -118.275892 0.1262 BFGS: 225 16:30:06 -118.279928 0.1351 BFGS: 226 16:30:06 -118.283757 0.1436 BFGS: 227 16:30:06 -118.287399 0.1514 BFGS: 228 16:30:06 -118.290870 0.1585 BFGS: 229 16:30:06 -118.294184 0.1647 BFGS: 230 16:30:06 -118.297355 0.1701 BFGS: 231 16:30:07 -118.300394 0.1746 BFGS: 232 16:30:07 -118.303309 0.1780 BFGS: 233 16:30:07 -118.306109 0.1805 BFGS: 234 16:30:07 -118.308800 0.1818 BFGS: 235 16:30:07 -118.311386 0.1820 BFGS: 236 16:30:07 -118.313868 0.1810 BFGS: 237 16:30:07 -118.316248 0.1788 BFGS: 238 16:30:07 -118.318524 0.1752 BFGS: 239 16:30:07 -118.320693 0.1702 BFGS: 240 16:30:07 -118.322750 0.1637 BFGS: 241 16:30:07 -118.324687 0.1555 BFGS: 242 16:30:07 -118.326493 0.1453 BFGS: 243 16:30:07 -118.328155 0.1330 BFGS: 244 16:30:07 -118.329654 0.1179 BFGS: 245 16:30:07 -118.330965 0.0991 BFGS: 246 16:30:07 -118.332048 0.0744 BFGS: 247 16:30:07 -118.332787 0.0383 BFGS: 248 16:30:07 -118.333069 0.0252 BFGS: 249 16:30:07 -118.333611 0.0065 BFGS: 250 16:30:07 -118.333846 0.0044 BFGS: 251 16:30:07 -118.333902 0.0048 BFGS: 252 16:30:07 -118.333904 0.0028 BFGS: 253 16:30:07 -118.333905 0.0014 BFGS: 254 16:30:07 -118.333905 0.0008 BFGS: 255 16:30:07 -118.333905 0.0005 BFGS: 256 16:30:07 -118.333905 0.0003 BFGS: 257 16:30:07 -118.333905 0.0001 BFGS: 258 16:30:07 -118.333905 0.0000 BFGS: 259 16:30:07 -118.333905 0.0000 BFGS: 260 16:30:07 -118.333905 0.0000 BFGS: 261 16:30:07 -118.333905 0.0000 BFGS: 262 16:30:07 -118.333905 0.0000 BFGS: 263 16:30:07 -118.333905 0.0000 BFGS: 264 16:30:07 -118.333905 0.0000 BFGS: 265 16:30:07 -118.333905 0.0000 BFGS: 266 16:30:07 -118.333905 0.0000 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.