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_Tersoff_1990_SiC__MO_444207127575_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 15:35:17 -222.936889 0.7340 BFGS: 1 15:35:17 -222.961090 0.7001 BFGS: 2 15:35:17 -223.038638 0.6199 BFGS: 3 15:35:17 -223.102672 0.5797 BFGS: 4 15:35:17 -223.165933 0.6645 BFGS: 5 15:35:17 -223.229112 0.7084 BFGS: 6 15:35:18 -223.290910 0.7067 BFGS: 7 15:35:18 -223.349616 0.6712 BFGS: 8 15:35:18 -223.403499 0.6099 BFGS: 9 15:35:18 -223.450968 0.5285 BFGS: 10 15:35:18 -223.490634 0.4308 BFGS: 11 15:35:18 -223.521296 0.3193 BFGS: 12 15:35:18 -223.541880 0.1966 BFGS: 13 15:35:18 -223.551305 0.0653 BFGS: 14 15:35:18 -223.551822 0.0241 BFGS: 15 15:35:18 -223.551875 0.0141 BFGS: 16 15:35:18 -223.551922 0.0123 BFGS: 17 15:35:18 -223.551928 0.0124 BFGS: 18 15:35:18 -223.551946 0.0117 BFGS: 19 15:35:18 -223.551957 0.0103 BFGS: 20 15:35:18 -223.551975 0.0102 BFGS: 21 15:35:18 -223.551997 0.0110 BFGS: 22 15:35:18 -223.552026 0.0102 BFGS: 23 15:35:18 -223.552050 0.0085 BFGS: 24 15:35:18 -223.552063 0.0058 BFGS: 25 15:35:18 -223.552069 0.0054 BFGS: 26 15:35:18 -223.552072 0.0032 BFGS: 27 15:35:18 -223.552073 0.0016 BFGS: 28 15:35:18 -223.552073 0.0014 BFGS: 29 15:35:18 -223.552074 0.0010 BFGS: 30 15:35:18 -223.552074 0.0004 BFGS: 31 15:35:19 -223.552074 0.0002 BFGS: 32 15:35:19 -223.552074 0.0002 BFGS: 33 15:35:19 -223.552074 0.0001 BFGS: 34 15:35:19 -223.552074 0.0001 BFGS: 35 15:35:19 -223.552074 0.0002 BFGS: 36 15:35:19 -223.552074 0.0002 BFGS: 37 15:35:19 -223.552074 0.0002 BFGS: 38 15:35:19 -223.552074 0.0001 BFGS: 39 15:35:19 -223.552074 0.0000 BFGS: 40 15:35:19 -223.552074 0.0000 BFGS: 41 15:35:19 -223.552074 0.0000 BFGS: 42 15:35:19 -223.552074 0.0000 BFGS: 43 15:35:19 -223.552074 0.0000 BFGS: 44 15:35:19 -223.552074 0.0000 BFGS: 45 15:35:19 -223.552074 0.0000 BFGS: 46 15:35:19 -223.552074 0.0000 BFGS: 47 15:35:19 -223.552074 0.0000 BFGS: 48 15:35:19 -223.552074 0.0000 BFGS: 49 15:35:19 -223.552074 0.0000 BFGS: 50 15:35:20 -223.552074 0.0000 BFGS: 51 15:35:20 -223.552074 0.0000 BFGS: 52 15:35:20 -223.552074 0.0000 BFGS: 53 15:35:20 -223.552074 0.0000 BFGS: 54 15:35:20 -223.552074 0.0000 BFGS: 55 15:35:20 -223.552074 0.0000 BFGS: 56 15:35:20 -223.552074 0.0000 BFGS: 57 15:35:20 -223.552074 0.0000 BFGS: 58 15:35:20 -223.552074 0.0000 BFGS: 59 15:35:20 -223.552074 0.0000 BFGS: 60 15:35:20 -223.552074 0.0000 BFGS: 61 15:35:20 -223.552074 0.0000 BFGS: 62 15:35:20 -223.552074 0.0000 Minimization converged after 62 steps. Maximum force component: 9.245611207187034e-09 eV/Angstrom Maximum stress component: 5.765579904499486e-12 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 = [[6.81900058e-46 1.59385298e-45 9.72222228e-02] [0.00000000e+00 6.90950682e-35 2.08333334e-01] [1.63798508e-36 0.00000000e+00 3.19444445e-01] [4.80051594e-36 8.05705826e-37 4.30555556e-01] [9.29670815e-37 0.00000000e+00 5.41666667e-01] [0.00000000e+00 4.94081897e-37 6.52777778e-01] [0.00000000e+00 3.61586966e-36 7.63888889e-01] [9.12396033e-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] [3.72392804e-37 0.00000000e+00 9.44444445e-01] [0.00000000e+00 1.89977023e-37 7.22222223e-01] [1.62285949e-36 0.00000000e+00 6.11111112e-01] [0.00000000e+00 3.26395836e-36 5.00000001e-01] [0.00000000e+00 3.41670806e-36 3.88888889e-01] [5.10021813e-37 0.00000000e+00 2.77777778e-01] [0.00000000e+00 2.97651088e-36 1.66666667e-01] [0.00000000e+00 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 5.55405943e-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([[3.0456010328020406, -2.036311265976052e-18, -1.761687655095911e-30], [-1.5228005164010203, 2.6375678641986893, -3.523375299939863e-30], [-2.5894302219206434e-29, -7.475041329757787e-29, 44.76101094271066]]) forces = [[ 2.41357848e-39 6.96740106e-39 -4.17212295e-09] [-1.76771348e-39 -5.10294938e-39 3.05567772e-09] [ 4.00425933e-31 -3.46779025e-31 -2.43672545e-09] [-6.35808668e-40 -1.83542157e-39 1.09906181e-09] [ 1.50159723e-31 -1.73389517e-31 1.64763318e-09] [ 2.17422594e-39 6.27644980e-39 -3.75837705e-09] [-2.62785048e-39 -7.58595106e-39 4.54251453e-09] [-1.60170373e-30 1.38711611e-30 4.97815836e-09] [ 1.60170373e-30 -1.38711611e-30 -5.10786966e-09] [ 3.32101262e-39 9.58693784e-39 -5.74071782e-09] [-1.91612429e-40 -5.53137447e-40 3.31222133e-10] [-1.86931634e-39 -5.39625158e-39 3.23130890e-09] [-4.27903179e-39 -1.23525010e-38 7.39675421e-09] [ 3.17499105e-39 9.16540987e-39 -5.48830426e-09] [ 4.24795639e-39 1.22627941e-38 -7.34303712e-09] [ 1.16548622e-39 3.36446899e-39 -2.01466489e-09] [-9.38498295e-32 8.66947519e-32 3.17826072e-09] [-4.11036109e-39 -1.18655907e-38 7.10518926e-09] [-5.11172332e-39 -1.47562745e-38 8.83614865e-09] [-4.96940076e-39 -1.43454246e-38 8.59012921e-09] [ 4.23292872e-39 1.22194129e-38 -7.31706022e-09] [-1.79574708e-39 -5.18387542e-39 3.10413674e-09] [ 4.35347235e-40 1.25673924e-39 -7.52543250e-10] [ 7.06696934e-40 2.04005837e-39 -1.22159960e-09] [ 7.97723512e-32 -8.66947638e-32 3.96876745e-09] [ 4.21971066e-39 1.21812557e-38 -7.29421142e-09] [-1.60170373e-30 1.38711611e-30 1.76205192e-09] [-1.41813404e-39 -4.09380042e-39 2.45139307e-09] [ 4.26958895e-40 1.23252419e-39 -7.38043127e-10] [-1.16749988e-39 -3.37028191e-39 2.01814571e-09] [ 8.00851868e-31 -6.93558042e-31 -9.24561121e-09] [ 2.60014180e-41 7.50596299e-41 -4.49461718e-11] [ 1.00106484e-31 4.78419637e-39 -2.86480645e-09] [ 7.72829811e-40 2.23096754e-39 -1.33591720e-09] [ 8.73190538e-40 2.52068401e-39 -1.50940122e-09] [ 8.00851862e-31 -6.93558059e-31 1.08940691e-09]] stress = [-2.23356786e-12 -2.23356786e-12 -5.76557990e-12 -5.93424796e-37 -2.05568379e-37 -3.12043754e-28] energy per atom = -6.209779826423707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0