element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 15:35:17 -228.158591 0.2570 BFGS: 1 15:35:17 -228.164744 0.2316 BFGS: 2 15:35:17 -228.168306 0.2107 BFGS: 3 15:35:17 -228.171594 0.1948 BFGS: 4 15:35:17 -228.179669 0.1995 BFGS: 5 15:35:17 -228.190397 0.2298 BFGS: 6 15:35:17 -228.200748 0.1801 BFGS: 7 15:35:17 -228.208219 0.0929 BFGS: 8 15:35:17 -228.209679 0.0607 BFGS: 9 15:35:17 -228.210046 0.0254 BFGS: 10 15:35:17 -228.210130 0.0137 BFGS: 11 15:35:17 -228.210168 0.0095 BFGS: 12 15:35:17 -228.210179 0.0086 BFGS: 13 15:35:17 -228.210186 0.0079 BFGS: 14 15:35:17 -228.210194 0.0074 BFGS: 15 15:35:17 -228.210202 0.0071 BFGS: 16 15:35:17 -228.210212 0.0083 BFGS: 17 15:35:17 -228.210226 0.0070 BFGS: 18 15:35:17 -228.210241 0.0087 BFGS: 19 15:35:17 -228.210254 0.0078 BFGS: 20 15:35:18 -228.210262 0.0056 BFGS: 21 15:35:18 -228.210265 0.0033 BFGS: 22 15:35:18 -228.210267 0.0024 BFGS: 23 15:35:18 -228.210268 0.0016 BFGS: 24 15:35:18 -228.210268 0.0008 BFGS: 25 15:35:18 -228.210268 0.0006 BFGS: 26 15:35:18 -228.210268 0.0004 BFGS: 27 15:35:18 -228.210268 0.0002 BFGS: 28 15:35:18 -228.210268 0.0002 BFGS: 29 15:35:18 -228.210268 0.0003 BFGS: 30 15:35:19 -228.210268 0.0003 BFGS: 31 15:35:19 -228.210268 0.0002 BFGS: 32 15:35:19 -228.210268 0.0001 BFGS: 33 15:35:19 -228.210268 0.0000 BFGS: 34 15:35:19 -228.210268 0.0000 BFGS: 35 15:35:19 -228.210268 0.0000 BFGS: 36 15:35:19 -228.210268 0.0000 BFGS: 37 15:35:19 -228.210268 0.0000 BFGS: 38 15:35:19 -228.210268 0.0000 BFGS: 39 15:35:19 -228.210268 0.0000 BFGS: 40 15:35:19 -228.210268 0.0000 BFGS: 41 15:35:19 -228.210268 0.0000 BFGS: 42 15:35:19 -228.210268 0.0000 BFGS: 43 15:35:19 -228.210268 0.0000 BFGS: 44 15:35:19 -228.210268 0.0000 BFGS: 45 15:35:20 -228.210268 0.0000 BFGS: 46 15:35:20 -228.210268 0.0000 BFGS: 47 15:35:20 -228.210268 0.0000 BFGS: 48 15:35:20 -228.210268 0.0000 BFGS: 49 15:35:20 -228.210268 0.0000 BFGS: 50 15:35:20 -228.210268 0.0000 BFGS: 51 15:35:20 -228.210268 0.0000 BFGS: 52 15:35:20 -228.210268 0.0000 BFGS: 53 15:35:20 -228.210268 0.0000 BFGS: 54 15:35:20 -228.210268 0.0000 BFGS: 55 15:35:20 -228.210268 0.0000 BFGS: 56 15:35:20 -228.210268 0.0000 BFGS: 57 15:35:20 -228.210268 0.0000 BFGS: 58 15:35:20 -228.210268 0.0000 BFGS: 59 15:35:20 -228.210268 0.0000 BFGS: 60 15:35:20 -228.210268 0.0000 BFGS: 61 15:35:20 -228.210268 0.0000 BFGS: 62 15:35:20 -228.210268 0.0000 BFGS: 63 15:35:20 -228.210268 0.0000 BFGS: 64 15:35:20 -228.210268 0.0000 BFGS: 65 15:35:20 -228.210268 0.0000 Minimization converged after 65 steps. Maximum force component: 9.120536631490593e-09 eV/Angstrom Maximum stress component: 3.033775234890283e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.99879438e-59 2.98384087e-58 9.72222228e-02] [2.75884186e-36 0.00000000e+00 2.08333334e-01] [8.89506180e-37 0.00000000e+00 3.19444445e-01] [6.78044427e-37 0.00000000e+00 4.30555556e-01] [0.00000000e+00 7.98846202e-36 5.41666667e-01] [0.00000000e+00 6.33661097e-37 6.52777778e-01] [2.19988463e-38 1.89324615e-38 7.63888889e-01] [4.22712675e-36 0.00000000e+00 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [0.00000000e+00 2.09137645e-36 9.44444445e-01] [0.00000000e+00 3.04719145e-36 7.22222223e-01] [0.00000000e+00 1.74573123e-36 6.11111112e-01] [9.36530856e-37 0.00000000e+00 5.00000001e-01] [0.00000000e+00 8.65217030e-36 3.88888889e-01] [2.20038327e-37 0.00000000e+00 2.77777778e-01] [1.57754059e-36 0.00000000e+00 1.66666667e-01] [1.80764246e-36 0.00000000e+00 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.62212055e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.0825103790138955, 1.0662010656734421e-18, 2.2002974795434496e-43], [-1.5412551895069477, 2.669532295655232, -8.604622151423295e-41], [3.234004681278481e-42, 9.333928983675338e-42, 45.30346533270246]]) forces = [[ 4.01818491e-52 1.15972165e-51 5.62886324e-09] [ 1.62111462e-30 -1.40392644e-30 -8.20369589e-09] [ 1.01319664e-31 3.64145045e-50 6.64619501e-09] [-1.21583596e-30 1.40392644e-30 -7.80823267e-09] [-7.09237646e-31 7.01963221e-31 3.93552219e-09] [ 1.21583596e-30 -1.40392644e-30 -4.12984227e-09] [-1.34788454e-52 -3.89024129e-52 -1.88818033e-09] [-1.31715563e-30 1.40392644e-30 -6.44267398e-09] [-1.12184994e-53 -3.23786411e-53 -1.57154040e-10] [-1.31715563e-30 1.40392644e-30 -1.54175011e-09] [-4.05278655e-31 -1.41096478e-49 -4.44473941e-09] [-4.05278655e-31 -1.41483763e-49 -6.32447683e-09] [-1.51979495e-30 1.40392644e-30 -4.01067696e-09] [ 2.02639327e-31 7.14224965e-50 6.46569445e-09] [-4.05278655e-31 -1.39272495e-49 4.40820286e-09] [ 3.87493171e-52 1.11837616e-51 5.42818740e-09] [ 7.09237646e-31 -7.01963221e-31 3.67379241e-09] [ 6.46946542e-53 1.86720604e-52 9.06273279e-10] [-7.59897477e-31 7.01963221e-31 -3.20264415e-09] [ 3.03958991e-31 1.04949632e-49 -9.02338315e-10] [ 2.22996966e-52 6.43610029e-52 3.12384685e-09] [ 2.15200972e-53 6.21109363e-53 3.01463687e-10] [-4.41314224e-54 -1.27371356e-53 -6.18213813e-11] [-1.41847529e-30 1.40392644e-30 2.64517075e-09] [ 6.07917982e-31 -7.01963221e-31 -1.71704448e-09] [-1.41847529e-30 1.40392644e-30 2.91203883e-09] [ 1.62111462e-30 -1.40392644e-30 -7.93226040e-09] [-6.48198578e-52 -1.87081965e-51 -9.08027190e-09] [ 2.02639327e-31 6.93336677e-50 -3.67271411e-09] [ 1.62111462e-30 -1.40392644e-30 -6.07658879e-09] [ 2.44497743e-52 7.05665204e-52 3.42503989e-09] [-7.09237646e-31 7.01963221e-31 7.85648904e-09] [-6.07917982e-31 7.01963221e-31 9.12053663e-09] [-2.02639327e-31 -6.85868535e-50 7.29747598e-09] [-6.58577814e-31 7.01963221e-31 1.30780786e-09] [ 8.10557309e-31 -7.01963221e-31 2.51450952e-09]] stress = [-3.03377523e-11 -3.03377523e-11 2.36066012e-12 -4.34853102e-33 -9.52029063e-49 -1.37868072e-26] energy per atom = -6.339174124296742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0