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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 16:30:58 2.525711 17.6349 BFGS: 1 16:30:58 -3.683587 10.6980 BFGS: 2 16:30:58 -53.367593 5.4861 BFGS: 3 16:30:58 -53.916376 5.1846 BFGS: 4 16:30:58 -54.433024 5.0170 BFGS: 5 16:30:58 -54.926515 4.8658 BFGS: 6 16:30:58 -55.399126 4.7201 BFGS: 7 16:30:58 -55.851964 4.5759 BFGS: 8 16:30:58 -56.285978 4.4322 BFGS: 9 16:30:58 -56.702003 4.2889 BFGS: 10 16:30:58 -81.680404 4.7407 BFGS: 11 16:30:58 -82.044804 4.2274 BFGS: 12 16:30:58 -82.368645 3.7536 BFGS: 13 16:30:58 -82.656242 3.3165 BFGS: 14 16:30:58 -82.911157 2.9133 BFGS: 15 16:30:58 -83.136417 2.5416 BFGS: 16 16:30:58 -83.334644 2.1994 BFGS: 17 16:30:58 -83.508150 1.8846 BFGS: 18 16:30:58 -83.658992 1.5953 BFGS: 19 16:30:58 -83.789027 1.3299 BFGS: 20 16:30:58 -83.899942 1.0869 BFGS: 21 16:30:58 -83.993289 0.8650 BFGS: 22 16:30:58 -84.070514 0.7288 BFGS: 23 16:30:58 -84.132977 0.6333 BFGS: 24 16:30:58 -84.181992 0.5420 BFGS: 25 16:30:58 -84.218863 0.4547 BFGS: 26 16:30:58 -84.244955 0.3712 BFGS: 27 16:30:58 -95.120395 4.6023 BFGS: 28 16:30:58 -84.252143 0.3561 BFGS: 29 16:30:58 -84.257712 0.3437 BFGS: 30 16:30:58 -84.282532 0.3231 BFGS: 31 16:30:58 -84.303507 0.3340 BFGS: 32 16:30:58 -95.157473 4.3449 BFGS: 33 16:30:58 -84.324006 0.3276 BFGS: 34 16:30:58 -84.340420 0.3150 BFGS: 35 16:30:58 -84.356944 0.3085 BFGS: 36 16:30:58 -84.369932 0.3618 BFGS: 37 16:30:58 -84.379842 0.4134 BFGS: 38 16:30:58 -84.387253 0.4617 BFGS: 39 16:30:58 -84.392922 0.5048 BFGS: 40 16:30:58 -84.397817 0.5401 BFGS: 41 16:30:58 -84.402947 0.5658 BFGS: 42 16:30:58 -84.408993 0.5813 BFGS: 43 16:30:58 -84.416224 0.5871 BFGS: 44 16:30:58 -84.424657 0.5839 BFGS: 45 16:30:58 -84.434185 0.5724 BFGS: 46 16:30:58 -84.444619 0.5529 BFGS: 47 16:30:58 -84.455693 0.5258 BFGS: 48 16:30:58 -84.467056 0.4913 BFGS: 49 16:30:58 -84.478259 0.4495 BFGS: 50 16:30:58 -84.488761 0.4009 BFGS: 51 16:30:58 -84.497936 0.3458 BFGS: 52 16:30:58 -84.505087 0.2847 BFGS: 53 16:30:58 -84.509459 0.2188 BFGS: 54 16:30:58 -84.510708 0.2083 BFGS: 55 16:30:58 -84.512260 0.2106 BFGS: 56 16:30:58 -84.515487 0.1894 BFGS: 57 16:30:58 -84.519500 0.1748 BFGS: 58 16:30:58 -84.523983 0.2101 BFGS: 59 16:30:58 -84.527453 0.1892 BFGS: 60 16:30:58 -84.529423 0.1395 BFGS: 61 16:30:58 -84.530192 0.1272 BFGS: 62 16:30:58 -84.530442 0.1146 BFGS: 63 16:30:58 -84.530548 0.1056 BFGS: 64 16:30:58 -84.530635 0.0991 BFGS: 65 16:30:58 -84.530730 0.0946 BFGS: 66 16:30:58 -84.530842 0.0907 BFGS: 67 16:30:58 -84.531003 0.0833 BFGS: 68 16:30:58 -84.531261 0.0666 BFGS: 69 16:30:58 -84.531606 0.0384 BFGS: 70 16:30:58 -84.531879 0.0236 BFGS: 71 16:30:58 -84.531972 0.0080 BFGS: 72 16:30:58 -84.531984 0.0037 BFGS: 73 16:30:58 -84.531984 0.0015 BFGS: 74 16:30:58 -84.531985 0.0005 BFGS: 75 16:30:58 -84.531985 0.0001 BFGS: 76 16:30:58 -84.531985 0.0000 BFGS: 77 16:30:58 -84.531985 0.0000 BFGS: 78 16:30:58 -84.531985 0.0000 BFGS: 79 16:30:58 -84.531985 0.0000 BFGS: 80 16:30:58 -84.531985 0.0000 BFGS: 81 16:30:58 -84.531985 0.0000 Minimization converged after 81 steps. Maximum force component: 1.2379857312894151e-09 eV/Angstrom Maximum stress component: 1.5036736478452637e-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 0.1633523 ] [0.75 0.75 0.1633523 ] [0.75 0.25 0.8366477 ] [0.25 0.75 0.8366477 ] [0.75 0.75 0.8366477 ] [0.25 0.25 0.8366477 ] [0.25 0.75 0.1633523 ] [0.75 0.25 0.1633523 ] [1. 0.83460902 0.6846164 ] [1. 0.16539098 0.6846164 ] [1. 0.83460902 0.3153836 ] [1. 0.16539098 0.3153836 ] [0.5 0.33460902 0.6846164 ] [0.5 0.66539098 0.6846164 ] [0.5 0.33460902 0.3153836 ] [0.5 0.66539098 0.3153836 ]] cellpar = Cell([[5.226913494149966, -7.287811690983702e-36, 0.0], [-1.5711583438164895e-36, 5.326081100055443, 0.0], [0.0, 0.0, 4.741409720401366]]) forces = [[ 4.12330771e-30 2.62596072e-31 3.80336179e-11] [-8.76202888e-30 5.25192145e-31 3.80336179e-11] [ 6.18496157e-30 1.44427840e-30 -3.80336179e-11] [ 2.06165386e-30 1.05038429e-30 -3.80336179e-11] [-5.28298800e-30 -2.62596072e-31 -3.80336179e-11] [ 3.09248078e-30 -2.10076858e-30 -3.80336179e-11] [-6.18496157e-30 2.62596072e-30 3.80336179e-11] [ 2.06165386e-30 -2.88855680e-30 3.80336179e-11] [ 3.75812803e-47 -1.27397056e-10 -1.23798573e-09] [-3.75812803e-47 1.27397056e-10 -1.23798573e-09] [-5.15413464e-31 -1.27397056e-10 1.23798573e-09] [ 5.15413464e-31 1.27397056e-10 1.23798573e-09] [ 3.75812803e-47 -1.27397056e-10 -1.23798573e-09] [-3.75812803e-47 1.27397056e-10 -1.23798573e-09] [-1.03082693e-30 -1.27397056e-10 1.23798573e-09] [-3.75812803e-47 1.27397056e-10 1.23798573e-09]] stress = [-5.13950998e-12 -1.50367365e-11 -1.33602595e-11 0.00000000e+00 0.00000000e+00 -7.08414358e-33] energy per atom = -5.283249035780021 =============================================== ==== 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 16:31:03 33.027686 14.7555 BFGS: 1 16:31:03 19.744393 11.8972 BFGS: 2 16:31:03 -12.577654 9.7635 BFGS: 3 16:31:03 -58.636275 6.3287 BFGS: 4 16:31:03 -61.213220 4.8905 BFGS: 5 16:31:03 -63.153454 3.8459 BFGS: 6 16:31:03 -64.594314 3.1233 BFGS: 7 16:31:03 -65.632241 2.6402 BFGS: 8 16:31:03 -66.339492 2.3023 BFGS: 9 16:31:03 -66.775925 2.0111 BFGS: 10 16:31:03 -67.000651 1.6553 BFGS: 11 16:31:03 -67.087950 1.3213 BFGS: 12 16:31:03 -67.204654 0.6607 BFGS: 13 16:31:03 -67.235706 0.5411 BFGS: 14 16:31:03 -67.243612 0.4802 BFGS: 15 16:31:03 -67.253947 0.4172 BFGS: 16 16:31:03 -67.274004 0.3654 BFGS: 17 16:31:03 -67.293418 0.4350 BFGS: 18 16:31:03 -67.312923 0.5119 BFGS: 19 16:31:03 -67.331767 0.5701 BFGS: 20 16:31:03 -67.349371 0.6160 BFGS: 21 16:31:03 -67.365597 0.6524 BFGS: 22 16:31:03 -67.380629 0.6802 BFGS: 23 16:31:03 -67.394773 0.7000 BFGS: 24 16:31:03 -67.408321 0.7120 BFGS: 25 16:31:03 -67.421495 0.7168 BFGS: 26 16:31:03 -67.434439 0.7146 BFGS: 27 16:31:03 -67.447225 0.7059 BFGS: 28 16:31:03 -67.459876 0.6910 BFGS: 29 16:31:03 -67.472372 0.6702 BFGS: 30 16:31:03 -67.484664 0.6437 BFGS: 31 16:31:03 -67.496677 0.6120 BFGS: 32 16:31:03 -67.508322 0.5753 BFGS: 33 16:31:03 -67.519492 0.5338 BFGS: 34 16:31:03 -67.530076 0.4876 BFGS: 35 16:31:03 -67.539954 0.4372 BFGS: 36 16:31:03 -67.549007 0.3826 BFGS: 37 16:31:03 -67.557119 0.3241 BFGS: 38 16:31:03 -67.564181 0.2617 BFGS: 39 16:31:03 -67.570091 0.2075 BFGS: 40 16:31:03 -67.574770 0.1513 BFGS: 41 16:31:03 -67.578174 0.1794 BFGS: 42 16:31:03 -67.580383 0.2091 BFGS: 43 16:31:03 -67.581634 0.2240 BFGS: 44 16:31:03 -67.584508 0.2434 BFGS: 45 16:31:03 -67.589709 0.2586 BFGS: 46 16:31:03 -67.595997 0.2813 BFGS: 47 16:31:03 -67.603045 0.3246 BFGS: 48 16:31:03 -67.610259 0.3449 BFGS: 49 16:31:03 -67.617167 0.3472 BFGS: 50 16:31:03 -67.623546 0.3374 BFGS: 51 16:31:03 -67.629358 0.3198 BFGS: 52 16:31:03 -67.634649 0.2976 BFGS: 53 16:31:03 -67.639474 0.2727 BFGS: 54 16:31:03 -67.643880 0.2463 BFGS: 55 16:31:03 -67.647898 0.2192 BFGS: 56 16:31:03 -67.651546 0.1920 BFGS: 57 16:31:03 -67.654833 0.1652 BFGS: 58 16:31:03 -67.657762 0.1389 BFGS: 59 16:31:03 -67.660335 0.1137 BFGS: 60 16:31:03 -67.662551 0.0896 BFGS: 61 16:31:03 -67.664411 0.0670 BFGS: 62 16:31:03 -67.665914 0.0461 BFGS: 63 16:31:03 -67.667061 0.0272 BFGS: 64 16:31:03 -67.667851 0.0106 BFGS: 65 16:31:03 -67.668263 0.0070 BFGS: 66 16:31:03 -67.668358 0.0068 BFGS: 67 16:31:03 -67.668371 0.0048 BFGS: 68 16:31:03 -67.668382 0.0008 BFGS: 69 16:31:03 -67.668383 0.0007 BFGS: 70 16:31:03 -67.668383 0.0004 BFGS: 71 16:31:03 -67.668383 0.0002 BFGS: 72 16:31:03 -67.668383 0.0000 BFGS: 73 16:31:03 -67.668383 0.0000 BFGS: 74 16:31:03 -67.668383 0.0000 BFGS: 75 16:31:03 -67.668383 0.0000 BFGS: 76 16:31:03 -67.668383 0.0000 BFGS: 77 16:31:03 -67.668383 0.0000 Minimization converged after 77 steps. Maximum force component: 3.459532077476624e-09 eV/Angstrom Maximum stress component: 8.909579031730697e-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 = [[2.50000000e-01 2.50000000e-01 1.18291198e-01] [7.50000000e-01 7.50000000e-01 1.18291198e-01] [7.50000000e-01 2.50000000e-01 8.81708802e-01] [2.50000000e-01 7.50000000e-01 8.81708802e-01] [7.50000000e-01 7.50000000e-01 8.81708802e-01] [2.50000000e-01 2.50000000e-01 8.81708802e-01] [2.50000000e-01 7.50000000e-01 1.18291198e-01] [7.50000000e-01 2.50000000e-01 1.18291198e-01] [9.03851199e-17 1.26104179e-01 7.41092104e-01] [9.03851199e-17 8.73895821e-01 7.41092104e-01] [9.03851199e-17 1.26104179e-01 2.58907896e-01] [9.03851199e-17 8.73895821e-01 2.58907896e-01] [5.00000000e-01 6.26104179e-01 7.41092104e-01] [5.00000000e-01 3.73895821e-01 7.41092104e-01] [5.00000000e-01 6.26104179e-01 2.58907896e-01] [5.00000000e-01 3.73895821e-01 2.58907896e-01]] cellpar = Cell([[4.385466395264249, 1.4752435188865468e-35, 0.0], [7.808622849397538e-36, 6.14104674147754, 0.0], [0.0, 0.0, 6.9100498433671715]]) forces = [[ 3.84994831e-67 3.02776981e-31 -3.45953208e-09] [ 1.18921103e-30 1.51388490e-31 -3.45953208e-09] [-2.40621769e-67 -1.89235613e-31 3.45953208e-09] [-5.40550467e-31 2.60198968e-32 3.45953208e-09] [ 9.79747722e-32 5.55879613e-32 3.45953208e-09] [ 8.64880748e-31 2.90940484e-66 3.45953208e-09] [-1.72976150e-30 -3.02776981e-31 -3.45953208e-09] [-7.21865307e-68 -5.67706839e-32 -3.45953208e-09] [-3.24330280e-31 1.76377732e-09 -4.22151966e-10] [ 1.62165140e-31 -1.76377732e-09 -4.22151966e-10] [ 2.24272383e-45 1.76377732e-09 4.22151966e-10] [-6.63018932e-32 -1.76377732e-09 4.22151966e-10] [-2.70275234e-31 1.76377732e-09 -4.22151966e-10] [-2.16220187e-31 -1.76377732e-09 -4.22151966e-10] [ 2.24272383e-45 1.76377732e-09 4.22151966e-10] [-2.24272383e-45 -1.76377732e-09 4.22151966e-10]] stress = [-4.79228426e-11 -5.94201898e-11 8.90957903e-11 0.00000000e+00 0.00000000e+00 1.83072141e-33] energy per atom = -4.229273917247073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1