element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 11:27:13 -266.137125 0.207687 BFGS: 1 11:27:14 -266.141507 0.176596 BFGS: 2 11:27:14 -266.143567 0.166712 BFGS: 3 11:27:15 -266.148222 0.147802 BFGS: 4 11:27:15 -266.153100 0.170671 BFGS: 5 11:27:15 -266.160893 0.178044 BFGS: 6 11:27:15 -266.168347 0.119662 BFGS: 7 11:27:15 -266.173922 0.100925 BFGS: 8 11:27:15 -266.176737 0.085549 BFGS: 9 11:27:16 -266.178064 0.061838 BFGS: 10 11:27:16 -266.178616 0.029905 BFGS: 11 11:27:16 -266.178784 0.019121 BFGS: 12 11:27:16 -266.178820 0.008809 BFGS: 13 11:27:16 -266.178834 0.007862 BFGS: 14 11:27:16 -266.178851 0.008012 BFGS: 15 11:27:16 -266.178875 0.010156 BFGS: 16 11:27:16 -266.178898 0.009916 BFGS: 17 11:27:16 -266.178909 0.006053 BFGS: 18 11:27:16 -266.178913 0.005855 BFGS: 19 11:27:16 -266.178915 0.005691 BFGS: 20 11:27:16 -266.178920 0.005256 BFGS: 21 11:27:16 -266.178931 0.008617 BFGS: 22 11:27:16 -266.178949 0.010739 BFGS: 23 11:27:17 -266.178966 0.008081 BFGS: 24 11:27:17 -266.178974 0.002809 BFGS: 25 11:27:17 -266.178975 0.000297 BFGS: 26 11:27:17 -266.178975 0.000025 BFGS: 27 11:27:17 -266.178975 0.000012 BFGS: 28 11:27:17 -266.178975 0.000007 BFGS: 29 11:27:17 -266.178975 0.000003 BFGS: 30 11:27:17 -266.178975 0.000003 BFGS: 31 11:27:17 -266.178975 0.000002 BFGS: 32 11:27:17 -266.178975 0.000001 BFGS: 33 11:27:17 -266.178975 0.000001 BFGS: 34 11:27:17 -266.178975 0.000001 BFGS: 35 11:27:17 -266.178975 0.000001 BFGS: 36 11:27:17 -266.178975 0.000001 BFGS: 37 11:27:17 -266.178975 0.000001 BFGS: 38 11:27:17 -266.178975 0.000000 BFGS: 39 11:27:17 -266.178975 0.000000 BFGS: 40 11:27:18 -266.178975 0.000000 BFGS: 41 11:27:18 -266.178975 0.000000 BFGS: 42 11:27:18 -266.178975 0.000000 BFGS: 43 11:27:18 -266.178975 0.000000 BFGS: 44 11:27:18 -266.178975 0.000000 BFGS: 45 11:27:18 -266.178975 0.000000 BFGS: 46 11:27:18 -266.178975 0.000000 BFGS: 47 11:27:18 -266.178975 0.000000 BFGS: 48 11:27:18 -266.178975 0.000000 BFGS: 49 11:27:19 -266.178975 0.000000 BFGS: 50 11:27:19 -266.178975 0.000000 BFGS: 51 11:27:19 -266.178975 0.000000 BFGS: 52 11:27:19 -266.178975 0.000000 BFGS: 53 11:27:19 -266.178975 0.000000 BFGS: 54 11:27:19 -266.178975 0.000000 BFGS: 55 11:27:19 -266.178975 0.000000 BFGS: 56 11:27:19 -266.178975 0.000000 BFGS: 57 11:27:20 -266.178975 0.000000 BFGS: 58 11:27:20 -266.178975 0.000000 BFGS: 59 11:27:20 -266.178975 0.000000 BFGS: 60 11:27:20 -266.178975 0.000000 BFGS: 61 11:27:20 -266.178975 0.000000 BFGS: 62 11:27:20 -266.178975 0.000000 BFGS: 63 11:27:20 -266.178975 0.000000 BFGS: 64 11:27:20 -266.178975 0.000000 BFGS: 65 11:27:21 -266.178975 0.000000 Minimization converged after 65 steps. Maximum force component: 8.848011181429757e-09 eV/Angstrom Maximum stress component: 1.4531336014987074e-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', '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'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317780e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365400e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082567e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892091e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365400e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225424e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034948e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.0846778117568268, 4.925407585808763e-19, -7.853580380499725e-18], [-1.5423389058784134, 2.671409347471606, 7.910885720090626e-18], [8.641071029929728e-17, 3.003554054202125e-16, 52.89120662341989]]) forces = [[ 6.13283014e-27 2.13133747e-26 3.75318734e-09] [ 6.13255976e-27 2.13129064e-26 3.75318734e-09] [ 6.13228939e-27 2.13129064e-26 3.75318734e-09] [ 2.00477019e-27 6.96839039e-27 1.22710152e-09] [ 2.00477019e-27 6.96839039e-27 1.22710152e-09] [ 2.00477019e-27 6.96839039e-27 1.22710152e-09] [ 8.58540879e-27 2.98420639e-26 5.25505032e-09] [ 8.58540879e-27 2.98420639e-26 5.25505032e-09] [ 8.58540879e-27 2.98420639e-26 5.25505032e-09] [-9.81502674e-27 -3.41160989e-26 -6.00768823e-09] [-9.81502674e-27 -3.41160989e-26 -6.00768823e-09] [-9.81502674e-27 -3.41160989e-26 -6.00768823e-09] [ 3.06313254e-27 1.06471572e-26 1.87491546e-09] [ 3.06313254e-27 1.06471572e-26 1.87491546e-09] [ 3.06313254e-27 1.06471572e-26 1.87491546e-09] [-4.27383146e-27 -1.48554314e-26 -2.61597320e-09] [-4.27383146e-27 -1.48554314e-26 -2.61597320e-09] [-4.27383146e-27 -1.48554314e-26 -2.61597320e-09] [-1.44559291e-26 -5.02446175e-26 -8.84801118e-09] [-1.44559291e-26 -5.02446175e-26 -8.84801118e-09] [-1.44564698e-26 -5.02446175e-26 -8.84801118e-09] [-2.30765298e-27 -8.02118214e-27 -1.41249331e-09] [-2.30765298e-27 -8.02118214e-27 -1.41249331e-09] [-2.30765298e-27 -8.02118214e-27 -1.41249331e-09] [ 1.21077858e-26 4.20878589e-26 7.41139608e-09] [ 1.21083265e-26 4.20873906e-26 7.41139608e-09] [ 1.21075154e-26 4.20878589e-26 7.41139608e-09] [ 4.41041238e-27 1.53301737e-26 2.69957314e-09] [ 4.41041238e-27 1.53301737e-26 2.69957314e-09] [ 4.41041238e-27 1.53301737e-26 2.69957314e-09] [ 5.14691450e-27 1.78878371e-26 3.15004837e-09] [ 5.14799600e-27 1.78873688e-26 3.15004837e-09] [ 5.14718488e-27 1.78878371e-26 3.15004837e-09] [-4.93728650e-27 -1.71615380e-26 -3.02206798e-09] [-4.93809763e-27 -1.71610697e-26 -3.02206798e-09] [-4.93782725e-27 -1.71610697e-26 -3.02206798e-09] [ 7.44918365e-27 2.58954697e-26 4.55990827e-09] [ 7.44891327e-27 2.58950013e-26 4.55990827e-09] [ 7.44918365e-27 2.58950013e-26 4.55990827e-09] [-1.31107112e-26 -4.55715844e-26 -8.02494659e-09] [-1.31107112e-26 -4.55715844e-26 -8.02494659e-09] [-1.31107112e-26 -4.55715844e-26 -8.02494659e-09]] stress = [-4.51786111e-11 -4.51786111e-11 1.45313360e-10 -2.64502803e-26 4.63260113e-26 -3.71720336e-28] energy per atom = -6.337594632028326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0