element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 12:17:21 -406.150105 0.584399 BFGS: 1 12:17:21 -406.167794 0.566584 BFGS: 2 12:17:21 -406.225545 0.505602 BFGS: 3 12:17:21 -406.272990 0.484654 BFGS: 4 12:17:21 -406.323228 0.529378 BFGS: 5 12:17:21 -406.375680 0.563692 BFGS: 6 12:17:21 -406.428911 0.570836 BFGS: 7 12:17:21 -406.481792 0.561377 BFGS: 8 12:17:22 -406.533446 0.541047 BFGS: 9 12:17:22 -406.583153 0.513138 BFGS: 10 12:17:22 -406.630292 0.479639 BFGS: 11 12:17:22 -406.674318 0.441808 BFGS: 12 12:17:22 -406.714751 0.400463 BFGS: 13 12:17:22 -406.751167 0.356143 BFGS: 14 12:17:22 -406.783191 0.309196 BFGS: 15 12:17:22 -406.810490 0.259826 BFGS: 16 12:17:22 -406.832763 0.208102 BFGS: 17 12:17:22 -406.849729 0.153940 BFGS: 18 12:17:22 -406.861117 0.097567 BFGS: 19 12:17:22 -406.866632 0.040504 BFGS: 20 12:17:22 -406.867224 0.020403 BFGS: 21 12:17:22 -406.867406 0.019319 BFGS: 22 12:17:22 -406.867772 0.015753 BFGS: 23 12:17:22 -406.867844 0.010622 BFGS: 24 12:17:22 -406.867875 0.007304 BFGS: 25 12:17:23 -406.867890 0.007113 BFGS: 26 12:17:23 -406.867898 0.006264 BFGS: 27 12:17:23 -406.867901 0.005665 BFGS: 28 12:17:23 -406.867904 0.005223 BFGS: 29 12:17:23 -406.867908 0.004759 BFGS: 30 12:17:23 -406.867913 0.004317 BFGS: 31 12:17:23 -406.867921 0.004684 BFGS: 32 12:17:23 -406.867931 0.005477 BFGS: 33 12:17:23 -406.867940 0.004550 BFGS: 34 12:17:23 -406.867948 0.002314 BFGS: 35 12:17:23 -406.867951 0.001606 BFGS: 36 12:17:23 -406.867952 0.001048 BFGS: 37 12:17:23 -406.867952 0.001067 BFGS: 38 12:17:23 -406.867953 0.001103 BFGS: 39 12:17:23 -406.867955 0.001147 BFGS: 40 12:17:24 -406.867957 0.001281 BFGS: 41 12:17:24 -406.867958 0.000859 BFGS: 42 12:17:24 -406.867958 0.000256 BFGS: 43 12:17:24 -406.867958 0.000044 BFGS: 44 12:17:24 -406.867958 0.000019 BFGS: 45 12:17:24 -406.867958 0.000011 BFGS: 46 12:17:25 -406.867958 0.000009 BFGS: 47 12:17:25 -406.867958 0.000010 BFGS: 48 12:17:25 -406.867958 0.000009 BFGS: 49 12:17:25 -406.867958 0.000004 BFGS: 50 12:17:25 -406.867958 0.000001 BFGS: 51 12:17:25 -406.867958 0.000001 BFGS: 52 12:17:25 -406.867958 0.000000 BFGS: 53 12:17:25 -406.867958 0.000000 BFGS: 54 12:17:26 -406.867958 0.000000 BFGS: 55 12:17:26 -406.867958 0.000000 BFGS: 56 12:17:26 -406.867958 0.000000 BFGS: 57 12:17:26 -406.867958 0.000000 BFGS: 58 12:17:27 -406.867958 0.000000 BFGS: 59 12:17:27 -406.867958 0.000000 BFGS: 60 12:17:27 -406.867958 0.000000 BFGS: 61 12:17:27 -406.867958 0.000000 Minimization converged after 61 steps. Maximum force component: 8.379014593273839e-09 eV/Angstrom Maximum stress component: 2.3469726510390947e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 5.96244698e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 0.00000000e+00 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 0.00000000e+00 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 5.96244698e-30 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 0.00000000e+00 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 0.00000000e+00 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 2.38497879e-30 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 8.94367047e-31 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 1.19248940e-30 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 0.00000000e+00 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 0.00000000e+00 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 5.96244698e-31 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 2.98122349e-30 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 0.00000000e+00 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 0.00000000e+00 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 1.19248940e-30 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 0.00000000e+00 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 0.00000000e+00 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 0.00000000e+00 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 0.00000000e+00 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 0.00000000e+00 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.055450606142333, -8.992502638953001e-18, -1.2986469662365935e-17], [-1.527725303071167, 2.6460978449278234, 6.049123694100605e-16], [8.927569622508272e-17, 1.8653537100782634e-14, 82.327244113398]]) forces = [[-2.32504858e-27 -4.85802763e-25 -2.14408680e-09] [-2.32504858e-27 -4.85802763e-25 -2.14408680e-09] [-2.32504858e-27 -4.85802763e-25 -2.14408680e-09] [-7.97425362e-27 -1.66605210e-24 -7.35311238e-09] [-7.97452143e-27 -1.66605210e-24 -7.35311238e-09] [-7.97425362e-27 -1.66605210e-24 -7.35311238e-09] [-3.83894180e-27 -8.02120244e-25 -3.54015160e-09] [-3.83894180e-27 -8.02120244e-25 -3.54015160e-09] [-3.83894180e-27 -8.02120244e-25 -3.54015160e-09] [-3.28878506e-27 -6.87252633e-25 -3.03318478e-09] [-3.28865115e-27 -6.87252749e-25 -3.03318478e-09] [-3.28972241e-27 -6.87252749e-25 -3.03318478e-09] [-1.92156545e-27 -4.01778481e-25 -1.77324217e-09] [-1.92156545e-27 -4.01778481e-25 -1.77324217e-09] [-1.92183326e-27 -4.01777553e-25 -1.77324217e-09] [ 2.48418135e-28 5.19052452e-26 2.29083405e-10] [ 2.48418135e-28 5.19052452e-26 2.29083405e-10] [ 2.48418135e-28 5.19052452e-26 2.29083405e-10] [ 3.58886426e-27 7.49643519e-25 3.30855006e-09] [ 3.58886426e-27 7.49643519e-25 3.30855006e-09] [ 3.58899817e-27 7.49643403e-25 3.30855006e-09] [ 9.08727801e-27 1.89849891e-24 8.37901459e-09] [ 9.08727801e-27 1.89849891e-24 8.37901459e-09] [ 9.08727801e-27 1.89849891e-24 8.37901459e-09] [ 2.18782679e-27 4.57131223e-25 2.01754518e-09] [ 2.18782679e-27 4.57131223e-25 2.01754518e-09] [ 2.18782679e-27 4.57131223e-25 2.01754518e-09] [ 3.17997625e-27 6.64209207e-25 2.93148638e-09] [ 3.17997625e-27 6.64209207e-25 2.93148638e-09] [ 3.17944062e-27 6.64209207e-25 2.93148638e-09] [ 2.60096306e-27 5.43677938e-25 2.39951435e-09] [ 2.60096306e-27 5.43677938e-25 2.39951435e-09] [ 2.60096306e-27 5.43677938e-25 2.39951435e-09] [ 1.44583288e-27 3.02433420e-25 1.33478351e-09] [ 1.44636851e-27 3.02433420e-25 1.33478351e-09] [ 1.44583288e-27 3.02433420e-25 1.33478351e-09] [ 5.94883642e-27 1.24296808e-24 5.48583017e-09] [ 5.94883642e-27 1.24296808e-24 5.48583017e-09] [ 5.94883642e-27 1.24296808e-24 5.48583017e-09] [ 6.95935449e-27 1.45410882e-24 6.41769822e-09] [ 6.95935449e-27 1.45410882e-24 6.41769822e-09] [ 6.95935449e-27 1.45410882e-24 6.41769822e-09] [ 6.84484938e-28 1.43018377e-25 6.31210519e-10] [ 6.84484938e-28 1.43018377e-25 6.31210519e-10] [ 6.84484938e-28 1.43018377e-25 6.31210519e-10] [-8.09061371e-28 -1.69047758e-25 -7.46090995e-10] [-8.09061371e-28 -1.69047758e-25 -7.46090995e-10] [-8.09061371e-28 -1.69047758e-25 -7.46090995e-10] [-3.41307758e-27 -7.13251716e-25 -3.14792693e-09] [-3.41254196e-27 -7.13251716e-25 -3.14792693e-09] [-3.41307758e-27 -7.13251716e-25 -3.14792693e-09] [-3.31175595e-27 -6.92305095e-25 -3.05547918e-09] [-3.31229158e-27 -6.92305095e-25 -3.05547918e-09] [-3.31175595e-27 -6.92305095e-25 -3.05547918e-09] [-7.02408949e-27 -1.46740999e-24 -6.47640692e-09] [-7.02408949e-27 -1.46740999e-24 -6.47640692e-09] [-7.02408949e-27 -1.46740999e-24 -6.47640692e-09] [-5.42291143e-27 -1.13307971e-24 -5.00083866e-09] [-5.42291143e-27 -1.13307971e-24 -5.00083866e-09] [-5.42291143e-27 -1.13307971e-24 -5.00083866e-09] [ 5.70917899e-29 1.19289332e-26 5.26482561e-11] [ 5.70917899e-29 1.19289332e-26 5.26482561e-11] [ 5.70917899e-29 1.19289332e-26 5.26482561e-11] [ 3.34444963e-27 6.98574778e-25 3.08315856e-09] [ 3.34444963e-27 6.98574778e-25 3.08315856e-09] [ 3.34444963e-27 6.98574778e-25 3.08315856e-09]] stress = [-2.73068195e-12 -2.73068195e-12 2.34697265e-11 -9.97828603e-27 9.26402097e-27 -6.09325254e-28] energy per atom = -6.164666030249247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0