element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 15:27:36 -128.212437 0.2527 BFGS: 1 15:27:36 -128.216158 0.2136 BFGS: 2 15:27:36 -128.220096 0.1720 BFGS: 3 15:27:36 -128.223242 0.1601 BFGS: 4 15:27:36 -128.230601 0.2283 BFGS: 5 15:27:36 -128.235500 0.1877 BFGS: 6 15:27:36 -128.238001 0.0780 BFGS: 7 15:27:36 -128.238834 0.0605 BFGS: 8 15:27:36 -128.239221 0.0407 BFGS: 9 15:27:36 -128.239356 0.0212 BFGS: 10 15:27:36 -128.239386 0.0097 BFGS: 11 15:27:36 -128.239394 0.0080 BFGS: 12 15:27:36 -128.239403 0.0072 BFGS: 13 15:27:36 -128.239411 0.0071 BFGS: 14 15:27:36 -128.239418 0.0075 BFGS: 15 15:27:36 -128.239425 0.0077 BFGS: 16 15:27:36 -128.239437 0.0096 BFGS: 17 15:27:36 -128.239455 0.0124 BFGS: 18 15:27:36 -128.239477 0.0121 BFGS: 19 15:27:36 -128.239493 0.0069 BFGS: 20 15:27:36 -128.239499 0.0045 BFGS: 21 15:27:36 -128.239501 0.0024 BFGS: 22 15:27:36 -128.239501 0.0020 BFGS: 23 15:27:36 -128.239502 0.0013 BFGS: 24 15:27:36 -128.239502 0.0010 BFGS: 25 15:27:36 -128.239502 0.0009 BFGS: 26 15:27:36 -128.239502 0.0007 BFGS: 27 15:27:36 -128.239502 0.0004 BFGS: 28 15:27:36 -128.239502 0.0001 BFGS: 29 15:27:36 -128.239502 0.0001 BFGS: 30 15:27:36 -128.239502 0.0001 BFGS: 31 15:27:36 -128.239502 0.0001 BFGS: 32 15:27:36 -128.239502 0.0001 BFGS: 33 15:27:36 -128.239502 0.0001 BFGS: 34 15:27:36 -128.239502 0.0001 BFGS: 35 15:27:36 -128.239502 0.0000 BFGS: 36 15:27:36 -128.239502 0.0000 BFGS: 37 15:27:36 -128.239502 0.0000 BFGS: 38 15:27:36 -128.239502 0.0000 BFGS: 39 15:27:36 -128.239502 0.0000 BFGS: 40 15:27:36 -128.239502 0.0000 BFGS: 41 15:27:36 -128.239502 0.0000 BFGS: 42 15:27:36 -128.239502 0.0000 BFGS: 43 15:27:36 -128.239502 0.0000 BFGS: 44 15:27:36 -128.239502 0.0000 BFGS: 45 15:27:36 -128.239502 0.0000 BFGS: 46 15:27:36 -128.239502 0.0000 BFGS: 47 15:27:36 -128.239502 0.0000 BFGS: 48 15:27:36 -128.239502 0.0000 BFGS: 49 15:27:36 -128.239502 0.0000 BFGS: 50 15:27:36 -128.239502 0.0000 BFGS: 51 15:27:36 -128.239502 0.0000 BFGS: 52 15:27:36 -128.239502 0.0000 BFGS: 53 15:27:36 -128.239502 0.0000 Minimization converged after 53 steps. Maximum force component: 8.398483686278267e-09 eV/Angstrom Maximum stress component: 7.925235910261301e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.89789313e-40 2.75000000e-01] [0.00000000e+00 0.00000000e+00 4.75000000e-01] [0.00000000e+00 1.35769598e-36 6.75000000e-01] [7.70242673e-36 0.00000000e+00 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [0.00000000e+00 5.08914533e-37 8.00000000e-01] [0.00000000e+00 7.93496952e-38 6.00000000e-01] [0.00000000e+00 4.63416263e-36 4.00000000e-01] [0.00000000e+00 2.52855646e-37 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 3.99224209e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.082987217919266, -4.43683344906218e-19, -3.5732515847799197e-38], [-1.541493608959633, 2.669945250260796, -7.231460595918009e-38], [-2.919431953789603e-37, -7.489837622536507e-37, 25.17248522497265]]) forces = [[ 7.60175544e-47 1.95023946e-46 -6.55453114e-09] [-5.45631325e-47 -1.39982370e-46 4.70464689e-09] [ 3.54313329e-47 9.08995086e-47 -3.05502823e-09] [-8.47134482e-47 -2.17333365e-46 7.30432514e-09] [-6.58706179e-47 -1.68991859e-46 5.67962255e-09] [-5.92936061e-47 -1.52118456e-46 5.11252685e-09] [ 2.32980398e-47 5.97713999e-47 -2.00884820e-09] [ 7.57543577e-47 1.94348712e-46 -6.53183729e-09] [ 3.66031972e-47 9.39059406e-47 -3.15607096e-09] [-1.14648306e-48 -2.94131602e-48 9.88542581e-11] [-4.32925190e-47 -1.11067476e-46 3.73285047e-09] [ 1.95321365e-48 5.01099300e-48 -1.68413727e-10] [-3.51129237e-47 -9.00826261e-47 3.02757375e-09] [ 5.39958809e-47 1.38527079e-46 -4.65573624e-09] [-3.33630898e-47 -8.55934062e-47 2.87669621e-09] [-6.17022094e-47 -1.58297757e-46 5.32020605e-09] [-9.11351852e-47 -2.33808408e-46 7.85803245e-09] [ 6.98152458e-47 1.79111849e-46 -6.01974381e-09] [ 5.99213133e-47 1.53728847e-46 -5.16665022e-09] [ 9.74031822e-47 2.49889030e-46 -8.39848369e-09]] stress = [-6.37654122e-12 -6.37654122e-12 -7.92523591e-12 -1.52837520e-45 -5.29452057e-46 -1.50971174e-27] energy per atom = -6.411975118437835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0