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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 15:35:15 -230.425318 0.9981 BFGS: 1 15:35:15 -230.467614 0.9625 BFGS: 2 15:35:15 -230.590625 0.8770 BFGS: 3 15:35:15 -230.700248 0.8338 BFGS: 4 15:35:15 -230.804255 0.7883 BFGS: 5 15:35:15 -230.904355 0.7398 BFGS: 6 15:35:15 -231.000577 0.6890 BFGS: 7 15:35:15 -231.092372 0.6524 BFGS: 8 15:35:15 -231.178992 0.6413 BFGS: 9 15:35:15 -231.259652 0.6144 BFGS: 10 15:35:15 -231.333610 0.5747 BFGS: 11 15:35:15 -231.400196 0.5248 BFGS: 12 15:35:16 -231.458824 0.4664 BFGS: 13 15:35:16 -231.508980 0.4008 BFGS: 14 15:35:16 -231.550217 0.3290 BFGS: 15 15:35:16 -231.582138 0.2515 BFGS: 16 15:35:16 -231.604379 0.1684 BFGS: 17 15:35:16 -231.616580 0.0792 BFGS: 18 15:35:16 -231.618952 0.0172 BFGS: 19 15:35:16 -231.618974 0.0126 BFGS: 20 15:35:16 -231.619005 0.0126 BFGS: 21 15:35:16 -231.619010 0.0125 BFGS: 22 15:35:16 -231.619049 0.0102 BFGS: 23 15:35:16 -231.619070 0.0111 BFGS: 24 15:35:16 -231.619096 0.0120 BFGS: 25 15:35:17 -231.619116 0.0099 BFGS: 26 15:35:17 -231.619134 0.0079 BFGS: 27 15:35:17 -231.619142 0.0045 BFGS: 28 15:35:17 -231.619144 0.0025 BFGS: 29 15:35:17 -231.619145 0.0025 BFGS: 30 15:35:17 -231.619146 0.0015 BFGS: 31 15:35:17 -231.619146 0.0005 BFGS: 32 15:35:17 -231.619146 0.0005 BFGS: 33 15:35:17 -231.619146 0.0004 BFGS: 34 15:35:17 -231.619146 0.0002 BFGS: 35 15:35:17 -231.619146 0.0001 BFGS: 36 15:35:17 -231.619146 0.0001 BFGS: 37 15:35:17 -231.619146 0.0001 BFGS: 38 15:35:17 -231.619146 0.0001 BFGS: 39 15:35:18 -231.619146 0.0001 BFGS: 40 15:35:18 -231.619146 0.0001 BFGS: 41 15:35:18 -231.619146 0.0000 BFGS: 42 15:35:18 -231.619146 0.0000 BFGS: 43 15:35:18 -231.619146 0.0000 BFGS: 44 15:35:18 -231.619146 0.0000 BFGS: 45 15:35:18 -231.619146 0.0000 BFGS: 46 15:35:18 -231.619146 0.0000 BFGS: 47 15:35:18 -231.619146 0.0000 BFGS: 48 15:35:18 -231.619146 0.0000 BFGS: 49 15:35:18 -231.619146 0.0000 BFGS: 50 15:35:18 -231.619146 0.0000 BFGS: 51 15:35:18 -231.619146 0.0000 BFGS: 52 15:35:19 -231.619146 0.0000 BFGS: 53 15:35:19 -231.619146 0.0000 BFGS: 54 15:35:19 -231.619146 0.0000 BFGS: 55 15:35:19 -231.619146 0.0000 BFGS: 56 15:35:19 -231.619146 0.0000 BFGS: 57 15:35:19 -231.619146 0.0000 BFGS: 58 15:35:19 -231.619146 0.0000 BFGS: 59 15:35:19 -231.619146 0.0000 BFGS: 60 15:35:19 -231.619146 0.0000 BFGS: 61 15:35:19 -231.619146 0.0000 BFGS: 62 15:35:19 -231.619146 0.0000 BFGS: 63 15:35:19 -231.619146 0.0000 BFGS: 64 15:35:19 -231.619146 0.0000 Minimization converged after 64 steps. Maximum force component: 1.002422234108735e-08 eV/Angstrom Maximum stress component: 1.1780969504351367e-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 = [[5.15194482e-33 4.70328671e-33 9.72222228e-02] [0.00000000e+00 0.00000000e+00 2.08333334e-01] [0.00000000e+00 0.00000000e+00 3.19444445e-01] [1.82561359e-32 1.41098601e-32 4.30555556e-01] [0.00000000e+00 0.00000000e+00 5.41666667e-01] [0.00000000e+00 0.00000000e+00 6.52777778e-01] [0.00000000e+00 0.00000000e+00 7.63888889e-01] [0.00000000e+00 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 0.00000000e+00 9.44444445e-01] [7.76341010e-34 0.00000000e+00 7.22222223e-01] [7.76341010e-34 0.00000000e+00 6.11111112e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [0.00000000e+00 0.00000000e+00 3.88888889e-01] [0.00000000e+00 0.00000000e+00 2.77777778e-01] [5.09145721e-34 0.00000000e+00 1.66666667e-01] [7.93962386e-34 2.35164335e-33 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 5.50526513e-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([[3.0261355269712347, 5.726922071121875e-18, -3.682212228184729e-18], [-1.5130677634856173, 2.6207102416516954, -1.3285393417529833e-17], [-5.4222380264283853e-17, -2.5715361316216663e-16, 44.47492760158158]]) forces = [[ 3.56947957e-27 1.69285185e-26 -2.92780111e-09] [-5.45930907e-27 -2.58760341e-26 4.47575799e-09] [ 9.32612187e-27 4.42208907e-26 -7.64827757e-09] [-1.01230341e-26 -4.79927944e-26 8.30086977e-09] [ 5.08762947e-27 2.41284557e-26 -4.17303614e-09] [-2.72050963e-27 -1.29041033e-26 2.23177521e-09] [-2.54612529e-28 -1.20563167e-27 2.08514983e-10] [-3.38291058e-27 -1.60347755e-26 2.77346590e-09] [ 1.38500304e-27 6.56847846e-27 -1.13602372e-09] [-2.16816674e-28 -1.04423386e-27 1.80124360e-10] [-7.28981674e-27 -3.45703675e-26 5.97897332e-09] [-1.05585444e-27 -4.99008703e-27 8.63516370e-10] [-1.72204779e-27 -8.15097301e-27 1.41019418e-09] [ 2.83610903e-27 1.34504550e-26 -2.32626718e-09] [ 2.39527100e-27 1.13597483e-26 -1.96467775e-09] [ 6.06340446e-27 2.87650660e-26 -4.97470332e-09] [ 4.68790735e-27 2.22327443e-26 -3.84517129e-09] [-8.21581784e-29 -3.89641184e-28 6.73887612e-11] [-1.22939812e-27 -5.83051070e-27 1.00839159e-09] [-9.94708893e-28 -4.70057150e-27 8.13444423e-10] [ 3.30666284e-29 1.56820909e-28 -2.71223044e-11] [ 3.99693385e-27 1.89545135e-26 -3.27819860e-09] [-3.90729661e-27 -1.85217147e-26 3.20358406e-09] [-1.44212686e-28 -7.00847574e-28 1.20735422e-10] [ 1.47571781e-27 6.99869989e-27 -1.21043087e-09] [ 2.25305754e-27 1.06693257e-26 -1.84574533e-09] [-1.04811308e-26 -4.97054083e-26 8.59659099e-09] [-9.22068193e-27 -4.37315290e-26 7.56340368e-09] [-3.98728129e-27 -1.89099738e-26 3.27049543e-09] [-3.71446022e-27 -1.76320647e-26 3.04900327e-09] [ 2.63637845e-27 1.25032180e-26 -2.16244178e-09] [ 4.00943562e-27 1.90150423e-26 -3.28866712e-09] [ 1.22212047e-26 5.79599593e-26 -1.00242223e-08] [ 3.94858259e-27 1.87353683e-26 -3.24005889e-09] [ 4.32792310e-28 2.04551027e-27 -3.54011043e-10] [-3.80256175e-28 -1.79446689e-27 3.10592885e-10]] stress = [ 2.44689883e-12 2.44689883e-12 1.17809695e-11 1.25903167e-27 -2.02110639e-27 -4.34308987e-28] energy per atom = -6.4338651632223804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0