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 10:42:01 -406.150105 0.584399 BFGS: 1 10:42:01 -406.167794 0.566584 BFGS: 2 10:42:02 -406.225545 0.505602 BFGS: 3 10:42:02 -406.272990 0.484654 BFGS: 4 10:42:02 -406.323228 0.529378 BFGS: 5 10:42:02 -406.375680 0.563692 BFGS: 6 10:42:02 -406.428911 0.570836 BFGS: 7 10:42:02 -406.481792 0.561377 BFGS: 8 10:42:02 -406.533446 0.541047 BFGS: 9 10:42:02 -406.583153 0.513138 BFGS: 10 10:42:02 -406.630292 0.479639 BFGS: 11 10:42:02 -406.674318 0.441808 BFGS: 12 10:42:02 -406.714751 0.400463 BFGS: 13 10:42:02 -406.751167 0.356143 BFGS: 14 10:42:02 -406.783191 0.309196 BFGS: 15 10:42:02 -406.810490 0.259826 BFGS: 16 10:42:03 -406.832763 0.208102 BFGS: 17 10:42:03 -406.849729 0.153940 BFGS: 18 10:42:03 -406.861117 0.097567 BFGS: 19 10:42:03 -406.866632 0.040504 BFGS: 20 10:42:03 -406.867224 0.020403 BFGS: 21 10:42:03 -406.867406 0.019319 BFGS: 22 10:42:03 -406.867772 0.015753 BFGS: 23 10:42:03 -406.867844 0.010622 BFGS: 24 10:42:03 -406.867875 0.007304 BFGS: 25 10:42:03 -406.867890 0.007113 BFGS: 26 10:42:03 -406.867898 0.006264 BFGS: 27 10:42:03 -406.867901 0.005665 BFGS: 28 10:42:03 -406.867904 0.005223 BFGS: 29 10:42:03 -406.867908 0.004759 BFGS: 30 10:42:03 -406.867913 0.004317 BFGS: 31 10:42:03 -406.867921 0.004684 BFGS: 32 10:42:03 -406.867931 0.005477 BFGS: 33 10:42:03 -406.867940 0.004550 BFGS: 34 10:42:03 -406.867948 0.002314 BFGS: 35 10:42:03 -406.867951 0.001606 BFGS: 36 10:42:03 -406.867952 0.001048 BFGS: 37 10:42:03 -406.867952 0.001067 BFGS: 38 10:42:03 -406.867953 0.001103 BFGS: 39 10:42:03 -406.867955 0.001147 BFGS: 40 10:42:03 -406.867957 0.001281 BFGS: 41 10:42:03 -406.867958 0.000859 BFGS: 42 10:42:03 -406.867958 0.000256 BFGS: 43 10:42:03 -406.867958 0.000044 BFGS: 44 10:42:03 -406.867958 0.000019 BFGS: 45 10:42:03 -406.867958 0.000011 BFGS: 46 10:42:03 -406.867958 0.000009 BFGS: 47 10:42:03 -406.867958 0.000010 BFGS: 48 10:42:03 -406.867958 0.000009 BFGS: 49 10:42:04 -406.867958 0.000004 BFGS: 50 10:42:04 -406.867958 0.000001 BFGS: 51 10:42:04 -406.867958 0.000001 BFGS: 52 10:42:04 -406.867958 0.000000 BFGS: 53 10:42:04 -406.867958 0.000000 BFGS: 54 10:42:04 -406.867958 0.000000 BFGS: 55 10:42:04 -406.867958 0.000000 BFGS: 56 10:42:04 -406.867958 0.000000 BFGS: 57 10:42:04 -406.867958 0.000000 BFGS: 58 10:42:04 -406.867958 0.000000 BFGS: 59 10:42:04 -406.867958 0.000000 BFGS: 60 10:42:04 -406.867958 0.000000 BFGS: 61 10:42:04 -406.867958 0.000000 Minimization converged after 61 steps. Maximum force component: 8.378697342418624e-09 eV/Angstrom Maximum stress component: 2.347126903928092e-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 2.38497879e-30 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 1.19248940e-30 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 1.93779527e-30 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 4.17371289e-30 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 3.57746819e-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 3.27934584e-30 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 7.15493638e-30 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 4.17371289e-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 2.38497879e-30 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 6.55869168e-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 1.30428528e-31 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 5.36620228e-30 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 2.38497879e-30 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 8.94367047e-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 2.68310114e-30 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 5.96244698e-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 1.11795881e-30 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 2.38497879e-30 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 7.15493638e-30 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.055450606142335, -9.102544979931776e-18, -1.2986469662367058e-17], [-1.527725303071168, 2.646097844927823, 6.049123694100614e-16], [8.92756962250524e-17, 1.8653537100782643e-14, 82.32724411339798]]) forces = [[-2.32242700e-27 -4.85816438e-25 -2.14413896e-09] [-2.32242700e-27 -4.85816438e-25 -2.14413896e-09] [-2.32349826e-27 -4.85815974e-25 -2.14413896e-09] [-7.97498903e-27 -1.66609385e-24 -7.35329662e-09] [-7.97445340e-27 -1.66609385e-24 -7.35329662e-09] [-7.97525684e-27 -1.66609361e-24 -7.35329662e-09] [-3.83922771e-27 -8.02179984e-25 -3.54041526e-09] [-3.83922771e-27 -8.02179984e-25 -3.54041526e-09] [-3.83949553e-27 -8.02179984e-25 -3.54041526e-09] [-3.28957000e-27 -6.87219976e-25 -3.03304423e-09] [-3.28957000e-27 -6.87219976e-25 -3.03304423e-09] [-3.28983781e-27 -6.87219976e-25 -3.03304423e-09] [-1.92256242e-27 -4.01818453e-25 -1.77342064e-09] [-1.92256242e-27 -4.01818453e-25 -1.77342064e-09] [-1.92259589e-27 -4.01818917e-25 -1.77342064e-09] [ 2.48779208e-28 5.19806888e-26 2.29416375e-10] [ 2.48913115e-28 5.19806888e-26 2.29416375e-10] [ 2.48779208e-28 5.19806888e-26 2.29416375e-10] [ 3.58782728e-27 7.49651609e-25 3.30858167e-09] [ 3.58782728e-27 7.49651609e-25 3.30858167e-09] [ 3.58789423e-27 7.49651609e-25 3.30858167e-09] [ 9.08586273e-27 1.89842796e-24 8.37869734e-09] [ 9.08586273e-27 1.89842796e-24 8.37869734e-09] [ 9.08586273e-27 1.89842796e-24 8.37869734e-09] [ 2.18716938e-27 4.57105778e-25 2.01743287e-09] [ 2.18716938e-27 4.57105778e-25 2.01743287e-09] [ 2.18824064e-27 4.57105778e-25 2.01743287e-09] [ 3.18148534e-27 6.64187847e-25 2.93139620e-09] [ 3.18148534e-27 6.64187847e-25 2.93139620e-09] [ 3.18135144e-27 6.64187847e-25 2.93139620e-09] [ 2.60149071e-27 5.43675343e-25 2.39950699e-09] [ 2.60175852e-27 5.43676271e-25 2.39950699e-09] [ 2.60149071e-27 5.43675343e-25 2.39950699e-09] [ 1.44714152e-27 3.02426367e-25 1.33475545e-09] [ 1.44740933e-27 3.02426135e-25 1.33475545e-09] [ 1.44700761e-27 3.02426367e-25 1.33475545e-09] [ 5.94976590e-27 1.24304991e-24 5.48619337e-09] [ 5.94923027e-27 1.24305037e-24 5.48619337e-09] [ 5.94923027e-27 1.24305037e-24 5.48619337e-09] [ 6.95961305e-27 1.45416284e-24 6.41793665e-09] [ 6.95961305e-27 1.45416284e-24 6.41793665e-09] [ 6.95961305e-27 1.45416284e-24 6.41793665e-09] [ 6.84233117e-28 1.42909571e-25 6.30731328e-10] [ 6.84233117e-28 1.42909339e-25 6.30731328e-10] [ 6.84233117e-28 1.42909339e-25 6.30731328e-10] [-8.08855249e-28 -1.69004690e-25 -7.45900915e-10] [-8.08855249e-28 -1.69004690e-25 -7.45900915e-10] [-8.08855249e-28 -1.69004690e-25 -7.45900915e-10] [-3.41426947e-27 -7.13275530e-25 -3.14803817e-09] [-3.41400166e-27 -7.13275530e-25 -3.14803817e-09] [-3.41420252e-27 -7.13275588e-25 -3.14803817e-09] [-3.31273942e-27 -6.92286289e-25 -3.05539822e-09] [-3.31273942e-27 -6.92286752e-25 -3.05539822e-09] [-3.31277289e-27 -6.92286289e-25 -3.05539822e-09] [-7.02316094e-27 -1.46738431e-24 -6.47629155e-09] [-7.02342876e-27 -1.46738431e-24 -6.47629155e-09] [-7.02289313e-27 -1.46738478e-24 -6.47629155e-09] [-5.42296612e-27 -1.13303471e-24 -5.00064212e-09] [-5.42323393e-27 -1.13303471e-24 -5.00064212e-09] [-5.42269830e-27 -1.13303517e-24 -5.00064212e-09] [ 5.81390574e-29 1.19229933e-26 5.26261349e-11] [ 5.81390574e-29 1.19229933e-26 5.26261349e-11] [ 5.81390574e-29 1.19229933e-26 5.26261349e-11] [ 3.34300070e-27 6.98609173e-25 3.08330422e-09] [ 3.34300070e-27 6.98609637e-25 3.08330422e-09] [ 3.34300070e-27 6.98609173e-25 3.08330422e-09]] stress = [-2.72945783e-12 -2.72945783e-12 2.34712690e-11 -9.97925987e-27 9.26462832e-27 -7.10886961e-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