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 15:40:39 2.525711 17.634909 BFGS: 1 15:40:39 -3.683587 10.697963 BFGS: 2 15:40:39 -53.367593 5.486079 BFGS: 3 15:40:39 -53.916376 5.184562 BFGS: 4 15:40:39 -54.433024 5.016976 BFGS: 5 15:40:39 -54.926515 4.865844 BFGS: 6 15:40:39 -55.399126 4.720106 BFGS: 7 15:40:39 -55.851964 4.575891 BFGS: 8 15:40:39 -56.285978 4.432170 BFGS: 9 15:40:39 -56.702003 4.288900 BFGS: 10 15:40:39 -81.680404 4.740692 BFGS: 11 15:40:39 -82.044804 4.227425 BFGS: 12 15:40:39 -82.368645 3.753644 BFGS: 13 15:40:39 -82.656242 3.316468 BFGS: 14 15:40:39 -82.911157 2.913269 BFGS: 15 15:40:39 -83.136417 2.541648 BFGS: 16 15:40:39 -83.334644 2.199416 BFGS: 17 15:40:39 -83.508150 1.884572 BFGS: 18 15:40:39 -83.658992 1.595290 BFGS: 19 15:40:39 -83.789027 1.329909 BFGS: 20 15:40:39 -83.899942 1.086922 BFGS: 21 15:40:39 -83.993289 0.864980 BFGS: 22 15:40:39 -84.070514 0.728791 BFGS: 23 15:40:39 -84.132977 0.633261 BFGS: 24 15:40:39 -84.181992 0.541977 BFGS: 25 15:40:39 -84.218863 0.454684 BFGS: 26 15:40:39 -84.244955 0.371202 BFGS: 27 15:40:39 -95.120395 4.602349 BFGS: 28 15:40:39 -84.252143 0.356088 BFGS: 29 15:40:39 -84.257712 0.343663 BFGS: 30 15:40:39 -84.282532 0.323103 BFGS: 31 15:40:39 -84.303507 0.334020 BFGS: 32 15:40:39 -95.157473 4.344891 BFGS: 33 15:40:39 -84.324006 0.327592 BFGS: 34 15:40:39 -84.340420 0.314977 BFGS: 35 15:40:39 -84.356944 0.308450 BFGS: 36 15:40:39 -84.369932 0.361782 BFGS: 37 15:40:39 -84.379842 0.413430 BFGS: 38 15:40:39 -84.387253 0.461737 BFGS: 39 15:40:39 -84.392922 0.504756 BFGS: 40 15:40:39 -84.397817 0.540128 BFGS: 41 15:40:39 -84.402947 0.565840 BFGS: 42 15:40:39 -84.408993 0.581319 BFGS: 43 15:40:39 -84.416224 0.587091 BFGS: 44 15:40:39 -84.424657 0.583919 BFGS: 45 15:40:39 -84.434185 0.572403 BFGS: 46 15:40:39 -84.444619 0.552949 BFGS: 47 15:40:39 -84.455693 0.525829 BFGS: 48 15:40:39 -84.467056 0.491274 BFGS: 49 15:40:39 -84.478259 0.449531 BFGS: 50 15:40:39 -84.488761 0.400907 BFGS: 51 15:40:39 -84.497936 0.345794 BFGS: 52 15:40:39 -84.505087 0.284727 BFGS: 53 15:40:39 -84.509459 0.218770 BFGS: 54 15:40:39 -84.510708 0.208256 BFGS: 55 15:40:39 -84.512260 0.210624 BFGS: 56 15:40:39 -84.515487 0.189416 BFGS: 57 15:40:39 -84.519500 0.174776 BFGS: 58 15:40:39 -84.523983 0.210088 BFGS: 59 15:40:39 -84.527453 0.189218 BFGS: 60 15:40:39 -84.529423 0.139509 BFGS: 61 15:40:39 -84.530192 0.127231 BFGS: 62 15:40:39 -84.530442 0.114626 BFGS: 63 15:40:39 -84.530548 0.105615 BFGS: 64 15:40:39 -84.530635 0.099095 BFGS: 65 15:40:39 -84.530730 0.094641 BFGS: 66 15:40:39 -84.530842 0.090668 BFGS: 67 15:40:39 -84.531003 0.083288 BFGS: 68 15:40:39 -84.531261 0.066628 BFGS: 69 15:40:39 -84.531606 0.038426 BFGS: 70 15:40:39 -84.531879 0.023636 BFGS: 71 15:40:39 -84.531972 0.008035 BFGS: 72 15:40:39 -84.531984 0.003699 BFGS: 73 15:40:39 -84.531984 0.001492 BFGS: 74 15:40:39 -84.531985 0.000459 BFGS: 75 15:40:39 -84.531985 0.000088 BFGS: 76 15:40:39 -84.531985 0.000026 BFGS: 77 15:40:39 -84.531985 0.000005 BFGS: 78 15:40:40 -84.531985 0.000001 BFGS: 79 15:40:40 -84.531985 0.000000 BFGS: 80 15:40:40 -84.531985 0.000000 BFGS: 81 15:40:40 -84.531985 0.000000 Minimization converged after 81 steps. Maximum force component: 1.2379875848414492e-09 eV/Angstrom Maximum stress component: 1.503646248885108e-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, 1.514227925996256e-36, 0.0], [7.064129086685804e-36, 5.326081100055444, 0.0], [0.0, 0.0, 4.741409720401365]]) forces = [[-8.24661542e-30 2.62596072e-31 3.80519709e-11] [ 8.50432215e-30 2.46368763e-66 3.80519709e-11] [ 1.28853366e-30 2.62596072e-31 -3.80519709e-11] [ 4.12330771e-30 2.10076858e-30 -3.80519709e-11] [-1.74144227e-66 -1.31298036e-30 -3.80519709e-11] [ 2.06165386e-30 5.97257606e-67 -3.80519709e-11] [ 2.06165386e-30 5.97257606e-67 3.80519709e-11] [ 0.00000000e+00 0.00000000e+00 3.80519709e-11] [ 5.15413464e-31 -1.27396355e-10 -1.23798758e-09] [-1.03082693e-30 1.27396355e-10 -1.23798758e-09] [-1.68969319e-46 -1.27396355e-10 1.23798758e-09] [ 1.68969319e-46 1.27396355e-10 1.23798758e-09] [-1.68969319e-46 -1.27396355e-10 -1.23798758e-09] [-1.03082693e-30 1.27396355e-10 -1.23798758e-09] [-1.68969319e-46 -1.27396355e-10 1.23798758e-09] [ 1.68969319e-46 1.27396355e-10 1.23798758e-09]] stress = [-5.13912644e-12 -1.50364625e-11 -1.33613092e-11 0.00000000e+00 0.00000000e+00 -1.10689743e-34] 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 15:40:44 33.027686 14.755480 BFGS: 1 15:40:44 19.744393 11.897177 BFGS: 2 15:40:44 -12.577654 9.763482 BFGS: 3 15:40:44 -58.636275 6.328735 BFGS: 4 15:40:44 -61.213220 4.890464 BFGS: 5 15:40:44 -63.153454 3.845859 BFGS: 6 15:40:44 -64.594314 3.123287 BFGS: 7 15:40:44 -65.632241 2.640222 BFGS: 8 15:40:44 -66.339492 2.302322 BFGS: 9 15:40:44 -66.775925 2.011137 BFGS: 10 15:40:44 -67.000651 1.655347 BFGS: 11 15:40:44 -67.087950 1.321343 BFGS: 12 15:40:44 -67.204654 0.660659 BFGS: 13 15:40:44 -67.235706 0.541142 BFGS: 14 15:40:44 -67.243612 0.480160 BFGS: 15 15:40:44 -67.253947 0.417246 BFGS: 16 15:40:44 -67.274004 0.365425 BFGS: 17 15:40:44 -67.293418 0.434999 BFGS: 18 15:40:44 -67.312923 0.511917 BFGS: 19 15:40:44 -67.331767 0.570102 BFGS: 20 15:40:44 -67.349371 0.616016 BFGS: 21 15:40:44 -67.365597 0.652358 BFGS: 22 15:40:44 -67.380629 0.680178 BFGS: 23 15:40:44 -67.394773 0.699953 BFGS: 24 15:40:44 -67.408321 0.712041 BFGS: 25 15:40:44 -67.421495 0.716809 BFGS: 26 15:40:44 -67.434439 0.714639 BFGS: 27 15:40:44 -67.447225 0.705907 BFGS: 28 15:40:44 -67.459876 0.690969 BFGS: 29 15:40:44 -67.472372 0.670150 BFGS: 30 15:40:44 -67.484664 0.643750 BFGS: 31 15:40:44 -67.496677 0.612045 BFGS: 32 15:40:44 -67.508322 0.575296 BFGS: 33 15:40:44 -67.519492 0.533750 BFGS: 34 15:40:44 -67.530076 0.487643 BFGS: 35 15:40:44 -67.539954 0.437198 BFGS: 36 15:40:44 -67.549007 0.382617 BFGS: 37 15:40:44 -67.557119 0.324082 BFGS: 38 15:40:44 -67.564181 0.261740 BFGS: 39 15:40:44 -67.570091 0.207510 BFGS: 40 15:40:44 -67.574770 0.151339 BFGS: 41 15:40:44 -67.578174 0.179352 BFGS: 42 15:40:44 -67.580383 0.209065 BFGS: 43 15:40:45 -67.581634 0.224014 BFGS: 44 15:40:45 -67.584508 0.243391 BFGS: 45 15:40:45 -67.589709 0.258611 BFGS: 46 15:40:45 -67.595997 0.281255 BFGS: 47 15:40:45 -67.603045 0.324643 BFGS: 48 15:40:45 -67.610259 0.344882 BFGS: 49 15:40:45 -67.617167 0.347240 BFGS: 50 15:40:45 -67.623546 0.337364 BFGS: 51 15:40:45 -67.629358 0.319784 BFGS: 52 15:40:45 -67.634649 0.297574 BFGS: 53 15:40:45 -67.639474 0.272671 BFGS: 54 15:40:45 -67.643880 0.246291 BFGS: 55 15:40:45 -67.647898 0.219229 BFGS: 56 15:40:45 -67.651546 0.192046 BFGS: 57 15:40:45 -67.654833 0.165166 BFGS: 58 15:40:45 -67.657762 0.138937 BFGS: 59 15:40:45 -67.660335 0.113654 BFGS: 60 15:40:45 -67.662551 0.089586 BFGS: 61 15:40:45 -67.664411 0.066980 BFGS: 62 15:40:45 -67.665914 0.046082 BFGS: 63 15:40:45 -67.667061 0.027163 BFGS: 64 15:40:45 -67.667851 0.010585 BFGS: 65 15:40:45 -67.668263 0.006973 BFGS: 66 15:40:45 -67.668358 0.006818 BFGS: 67 15:40:45 -67.668371 0.004799 BFGS: 68 15:40:45 -67.668382 0.000837 BFGS: 69 15:40:45 -67.668383 0.000722 BFGS: 70 15:40:45 -67.668383 0.000445 BFGS: 71 15:40:45 -67.668383 0.000153 BFGS: 72 15:40:45 -67.668383 0.000011 BFGS: 73 15:40:45 -67.668383 0.000004 BFGS: 74 15:40:45 -67.668383 0.000001 BFGS: 75 15:40:45 -67.668383 0.000000 BFGS: 76 15:40:45 -67.668383 0.000000 BFGS: 77 15:40:45 -67.668383 0.000000 Minimization converged after 77 steps. Maximum force component: 3.4595566280057743e-09 eV/Angstrom Maximum stress component: 8.909717916248544e-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([[4.385466395264257, 1.5118197489986435e-35, 0.0], [8.158693475267145e-36, 6.141046741477534, 0.0], [0.0, 0.0, 6.91004984336714]]) forces = [[-4.32440374e-31 -7.56942452e-32 -3.45955663e-09] [-1.51354131e-30 1.89235613e-31 -3.45955663e-09] [ 8.04509290e-67 6.05553961e-31 3.45955663e-09] [ 1.08110093e-31 -5.48783278e-31 3.45955663e-09] [-5.40550467e-31 3.78471226e-31 3.45955663e-09] [-2.16220187e-31 -1.51388490e-31 3.45955663e-09] [-1.94598168e-30 -7.56942452e-32 -3.45955663e-09] [ 2.16220187e-31 -6.05553961e-31 -3.45955663e-09] [ 2.34328970e-45 1.76379363e-09 -4.22145742e-10] [-2.34328970e-45 -1.76379363e-09 -4.22145742e-10] [ 2.34328970e-45 1.76379363e-09 4.22145742e-10] [-2.34328970e-45 -1.76379363e-09 4.22145742e-10] [ 2.34328970e-45 1.76379363e-09 -4.22145742e-10] [-2.70275234e-32 -1.76379363e-09 -4.22145742e-10] [ 2.34328970e-45 1.76379363e-09 4.22145742e-10] [-2.34328970e-45 -1.76379363e-09 4.22145742e-10]] stress = [-4.79222532e-11 -5.94206480e-11 8.90971792e-11 0.00000000e+00 0.00000000e+00 2.28840176e-34] energy per atom = -4.229273917247068 =============================================== 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