element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] 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', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 15:31:16 -179.498669 0.2386 BFGS: 1 15:31:17 -179.502175 0.2086 BFGS: 2 15:31:17 -179.506432 0.1788 BFGS: 3 15:31:17 -179.510113 0.1703 BFGS: 4 15:31:17 -179.519519 0.2387 BFGS: 5 15:31:17 -179.527166 0.2182 BFGS: 6 15:31:17 -179.531823 0.1095 BFGS: 7 15:31:17 -179.533571 0.0655 BFGS: 8 15:31:17 -179.534517 0.0590 BFGS: 9 15:31:17 -179.534983 0.0349 BFGS: 10 15:31:17 -179.535142 0.0200 BFGS: 11 15:31:17 -179.535188 0.0130 BFGS: 12 15:31:17 -179.535212 0.0096 BFGS: 13 15:31:17 -179.535226 0.0071 BFGS: 14 15:31:17 -179.535231 0.0062 BFGS: 15 15:31:17 -179.535234 0.0066 BFGS: 16 15:31:18 -179.535238 0.0068 BFGS: 17 15:31:18 -179.535243 0.0068 BFGS: 18 15:31:18 -179.535251 0.0084 BFGS: 19 15:31:18 -179.535258 0.0082 BFGS: 20 15:31:18 -179.535267 0.0076 BFGS: 21 15:31:18 -179.535276 0.0070 BFGS: 22 15:31:18 -179.535285 0.0070 BFGS: 23 15:31:18 -179.535292 0.0049 BFGS: 24 15:31:18 -179.535296 0.0039 BFGS: 25 15:31:18 -179.535299 0.0044 BFGS: 26 15:31:18 -179.535302 0.0032 BFGS: 27 15:31:18 -179.535303 0.0013 BFGS: 28 15:31:18 -179.535303 0.0006 BFGS: 29 15:31:18 -179.535303 0.0003 BFGS: 30 15:31:18 -179.535303 0.0003 BFGS: 31 15:31:18 -179.535303 0.0002 BFGS: 32 15:31:18 -179.535303 0.0002 BFGS: 33 15:31:18 -179.535303 0.0002 BFGS: 34 15:31:18 -179.535303 0.0002 BFGS: 35 15:31:18 -179.535303 0.0002 BFGS: 36 15:31:18 -179.535303 0.0001 BFGS: 37 15:31:18 -179.535303 0.0000 BFGS: 38 15:31:18 -179.535303 0.0000 BFGS: 39 15:31:18 -179.535303 0.0000 BFGS: 40 15:31:18 -179.535303 0.0000 BFGS: 41 15:31:18 -179.535303 0.0000 BFGS: 42 15:31:19 -179.535303 0.0000 BFGS: 43 15:31:19 -179.535303 0.0000 BFGS: 44 15:31:19 -179.535303 0.0000 BFGS: 45 15:31:19 -179.535303 0.0000 BFGS: 46 15:31:19 -179.535303 0.0000 BFGS: 47 15:31:19 -179.535303 0.0000 BFGS: 48 15:31:19 -179.535303 0.0000 BFGS: 49 15:31:19 -179.535303 0.0000 BFGS: 50 15:31:19 -179.535303 0.0000 BFGS: 51 15:31:19 -179.535303 0.0000 BFGS: 52 15:31:19 -179.535303 0.0000 BFGS: 53 15:31:19 -179.535303 0.0000 BFGS: 54 15:31:19 -179.535303 0.0000 BFGS: 55 15:31:19 -179.535303 0.0000 BFGS: 56 15:31:20 -179.535303 0.0000 BFGS: 57 15:31:20 -179.535303 0.0000 BFGS: 58 15:31:20 -179.535303 0.0000 BFGS: 59 15:31:20 -179.535303 0.0000 BFGS: 60 15:31:20 -179.535303 0.0000 BFGS: 61 15:31:20 -179.535303 0.0000 BFGS: 62 15:31:20 -179.535303 0.0000 BFGS: 63 15:31:20 -179.535303 0.0000 BFGS: 64 15:31:20 -179.535303 0.0000 BFGS: 65 15:31:20 -179.535303 0.0000 BFGS: 66 15:31:20 -179.535303 0.0000 BFGS: 67 15:31:20 -179.535303 0.0000 BFGS: 68 15:31:20 -179.535303 0.0000 BFGS: 69 15:31:20 -179.535303 0.0000 BFGS: 70 15:31:20 -179.535303 0.0000 BFGS: 71 15:31:20 -179.535303 0.0000 Minimization converged after 71 steps. Maximum force component: 9.499386166567094e-09 eV/Angstrom Maximum stress component: 4.550173729115826e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 3.13465160e-38 1.25000001e-01] [0.00000000e+00 1.42340637e-34 3.39285715e-01] [0.00000000e+00 8.49882416e-36 5.53571429e-01] [0.00000000e+00 2.51747880e-37 9.82142858e-01] [2.07708515e-37 0.00000000e+00 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [5.55317204e-36 0.00000000e+00 9.28571429e-01] [2.93169396e-37 0.00000000e+00 7.14285715e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [0.00000000e+00 3.01710217e-37 2.85714286e-01] [1.43998058e-37 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.13060277e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.0829872179270463, -4.966383314785732e-19, -2.893135069203592e-40], [-1.5414936089635232, 2.6699452502675336, -2.2889830777749337e-39], [-3.3076432891273136e-39, 6.066981945404052e-38, 35.241479314659756]]) forces = [[ 4.29739111e-49 -7.88240810e-48 -4.57868055e-09] [-6.56930099e-49 1.20496157e-47 6.99930025e-09] [-1.90195679e-49 3.48862815e-48 2.02645101e-09] [-7.73440219e-49 1.41866805e-47 8.24066415e-09] [-5.40541270e-49 9.91477569e-48 5.75922865e-09] [ 6.26102112e-49 -1.14841592e-47 -6.67084166e-09] [-7.21775645e-49 1.32390328e-47 7.69020092e-09] [-4.54545407e-49 8.33741288e-48 4.84298068e-09] [ 1.44752988e-49 -2.65510421e-48 -1.54227919e-09] [-6.77577331e-49 1.24283336e-47 7.21928739e-09] [ 3.50842842e-49 -6.43526826e-48 -3.73807563e-09] [ 3.25096105e-49 -5.96301362e-48 -3.46375550e-09] [ 5.72386057e-49 -1.04988827e-47 -6.09852080e-09] [ 7.86833012e-49 -1.44323352e-47 -8.38335845e-09] [-2.61553914e-49 4.79750303e-48 2.78674150e-09] [-5.91659827e-49 1.08524081e-47 6.30387431e-09] [ 3.33082122e-49 -6.10949563e-48 -3.54884300e-09] [-5.91424832e-49 1.08480978e-47 6.30137054e-09] [ 3.39950264e-49 -6.23547322e-48 -3.62202002e-09] [-8.66210609e-49 1.58883038e-47 9.22909171e-09] [-3.47263806e-50 6.36962047e-49 3.69994257e-10] [ 2.06916132e-49 -3.79531989e-48 -2.20460006e-09] [-3.65807289e-49 6.70975078e-48 3.89751520e-09] [ 5.59929579e-49 -1.02704021e-47 -5.96580252e-09] [ 8.91579511e-49 -1.63536280e-47 -9.49938617e-09] [ 1.43332219e-49 -2.62904402e-48 -1.52714152e-09] [ 2.81379077e-49 -5.16114234e-48 -2.99796987e-09] [ 7.34468870e-49 -1.34718559e-47 -7.82544163e-09]] stress = [ 4.68087661e-12 4.68087661e-12 -4.55017373e-11 -2.89791099e-46 -1.00373253e-46 5.06402409e-28] 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