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_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', '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 15:34:11 -230.780969 0.2621 BFGS: 1 15:34:11 -230.787290 0.2221 BFGS: 2 15:34:11 -230.791317 0.1814 BFGS: 3 15:34:11 -230.794269 0.1751 BFGS: 4 15:34:11 -230.803531 0.1884 BFGS: 5 15:34:11 -230.812960 0.2146 BFGS: 6 15:34:11 -230.822194 0.1477 BFGS: 7 15:34:11 -230.827266 0.0871 BFGS: 8 15:34:11 -230.829710 0.0764 BFGS: 9 15:34:11 -230.830546 0.0352 BFGS: 10 15:34:11 -230.830757 0.0148 BFGS: 11 15:34:11 -230.830800 0.0106 BFGS: 12 15:34:11 -230.830820 0.0097 BFGS: 13 15:34:11 -230.830837 0.0096 BFGS: 14 15:34:11 -230.830848 0.0100 BFGS: 15 15:34:11 -230.830857 0.0104 BFGS: 16 15:34:11 -230.830869 0.0105 BFGS: 17 15:34:11 -230.830891 0.0101 BFGS: 18 15:34:11 -230.830925 0.0118 BFGS: 19 15:34:11 -230.830968 0.0116 BFGS: 20 15:34:11 -230.831009 0.0116 BFGS: 21 15:34:11 -230.831042 0.0107 BFGS: 22 15:34:12 -230.831070 0.0110 BFGS: 23 15:34:12 -230.831089 0.0077 BFGS: 24 15:34:12 -230.831098 0.0046 BFGS: 25 15:34:12 -230.831101 0.0025 BFGS: 26 15:34:12 -230.831102 0.0024 BFGS: 27 15:34:12 -230.831103 0.0019 BFGS: 28 15:34:12 -230.831104 0.0012 BFGS: 29 15:34:12 -230.831104 0.0007 BFGS: 30 15:34:12 -230.831104 0.0006 BFGS: 31 15:34:12 -230.831104 0.0004 BFGS: 32 15:34:12 -230.831104 0.0002 BFGS: 33 15:34:12 -230.831104 0.0001 BFGS: 34 15:34:12 -230.831104 0.0001 BFGS: 35 15:34:12 -230.831104 0.0001 BFGS: 36 15:34:12 -230.831104 0.0001 BFGS: 37 15:34:12 -230.831104 0.0001 BFGS: 38 15:34:13 -230.831104 0.0001 BFGS: 39 15:34:13 -230.831104 0.0001 BFGS: 40 15:34:13 -230.831104 0.0000 BFGS: 41 15:34:13 -230.831104 0.0000 BFGS: 42 15:34:13 -230.831104 0.0000 BFGS: 43 15:34:13 -230.831104 0.0000 BFGS: 44 15:34:13 -230.831104 0.0000 BFGS: 45 15:34:13 -230.831104 0.0000 BFGS: 46 15:34:13 -230.831104 0.0000 BFGS: 47 15:34:13 -230.831104 0.0000 BFGS: 48 15:34:13 -230.831104 0.0000 BFGS: 49 15:34:13 -230.831104 0.0000 BFGS: 50 15:34:13 -230.831104 0.0000 BFGS: 51 15:34:13 -230.831104 0.0000 BFGS: 52 15:34:13 -230.831104 0.0000 BFGS: 53 15:34:13 -230.831104 0.0000 BFGS: 54 15:34:13 -230.831104 0.0000 BFGS: 55 15:34:13 -230.831104 0.0000 BFGS: 56 15:34:13 -230.831104 0.0000 BFGS: 57 15:34:13 -230.831104 0.0000 BFGS: 58 15:34:13 -230.831104 0.0000 BFGS: 59 15:34:13 -230.831104 0.0000 BFGS: 60 15:34:13 -230.831104 0.0000 BFGS: 61 15:34:13 -230.831104 0.0000 BFGS: 62 15:34:13 -230.831104 0.0000 BFGS: 63 15:34:13 -230.831104 0.0000 BFGS: 64 15:34:13 -230.831104 0.0000 BFGS: 65 15:34:14 -230.831104 0.0000 BFGS: 66 15:34:14 -230.831104 0.0000 BFGS: 67 15:34:14 -230.831104 0.0000 Minimization converged after 67 steps. Maximum force component: 8.808362039758323e-09 eV/Angstrom Maximum stress component: 4.427347683875072e-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 = [[4.01235405e-36 0.00000000e+00 9.72222228e-02] [0.00000000e+00 2.50571391e-35 2.08333334e-01] [0.00000000e+00 5.88529308e-36 3.19444445e-01] [0.00000000e+00 8.16968574e-36 4.30555556e-01] [0.00000000e+00 7.21557616e-36 5.41666667e-01] [8.92701768e-37 0.00000000e+00 6.52777778e-01] [0.00000000e+00 2.06372918e-36 7.63888889e-01] [5.81930927e-38 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 2.94253366e-36 9.44444445e-01] [0.00000000e+00 6.17030406e-36 7.22222223e-01] [2.29901555e-36 0.00000000e+00 6.11111112e-01] [7.81288212e-36 0.00000000e+00 5.00000001e-01] [1.15542471e-36 0.00000000e+00 3.88888889e-01] [1.15981955e-36 0.00000000e+00 2.77777778e-01] [9.67854294e-37 0.00000000e+00 1.66666667e-01] [7.32843433e-37 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 5.59984281e-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([[3.0829872179340674, 9.726884828049437e-19, -4.8369605851337545e-43], [-1.5414936089670337, 2.6699452502736154, 8.367708838410422e-40], [-7.108874717719369e-42, -1.5805100280448668e-40, 45.31047340472586]]) forces = [[-1.26145351e-51 -2.80457880e-50 8.04023959e-09] [ 1.29405167e-51 2.87705400e-50 -8.24801338e-09] [-3.62610726e-52 -8.06189322e-51 2.31120456e-09] [-8.10682696e-31 7.02071809e-31 2.22696439e-09] [ 3.52362337e-53 7.83404166e-52 -2.24588348e-10] [ 1.01335337e-31 2.64111731e-50 1.59404800e-09] [ 5.10461497e-52 1.13490467e-50 -3.25357430e-09] [-2.02670674e-31 -4.04862061e-50 -6.72465283e-09] [-9.04402726e-52 -2.01075084e-50 5.76447290e-09] [-2.70827196e-52 -6.02127786e-51 1.72619563e-09] [-8.10682696e-31 7.02071809e-31 2.30827091e-09] [ 1.62136539e-30 -1.40414362e-30 -8.33931990e-09] [ 1.10058710e-51 2.44692588e-50 -7.01491087e-09] [-1.28664063e-51 -2.86057709e-50 8.20077695e-09] [-8.37683263e-52 -1.86241403e-50 5.33921707e-09] [-2.88240401e-52 -6.40842415e-51 1.83718374e-09] [ 7.78948683e-53 1.73182994e-51 -4.96485519e-10] [ 6.03121738e-52 1.34091540e-50 -3.84417120e-09] [ 1.16773631e-51 2.59621815e-50 -7.44290585e-09] [-8.10682696e-31 7.02071809e-31 -5.79556803e-09] [-6.92545470e-52 -1.53973041e-50 4.41413928e-09] [ 6.10282303e-52 1.35683542e-50 -3.88981114e-09] [-5.97823427e-52 -1.32913571e-50 3.81040088e-09] [ 6.08012022e-31 -7.02071809e-31 2.58459432e-09] [ 1.38196619e-51 3.07251359e-50 -8.80836204e-09] [ 1.62136539e-30 -1.40414362e-30 7.52519691e-09] [ 1.40951763e-53 3.13376847e-52 -8.98396912e-11] [ 1.09364531e-51 2.43149226e-50 -6.97066538e-09] [ 8.10682696e-31 -7.02071809e-31 -1.45193102e-09] [-8.10682696e-31 7.02071809e-31 -5.67191982e-09] [-1.62136539e-30 1.40414362e-30 6.59454447e-09] [-4.92599520e-52 -1.09519229e-50 3.13972581e-09] [-1.88915397e-52 -4.20013984e-51 1.20410704e-09] [-1.12584187e-51 -2.50307458e-50 7.17587945e-09] [-5.50040110e-52 -1.22289947e-50 3.50584006e-09] [ 1.62580331e-52 3.61463458e-51 -1.03625286e-09]] stress = [ 2.05698036e-12 2.05698036e-12 -4.42734768e-12 -6.17444283e-49 -2.14372353e-49 -3.68508258e-28] energy per atom = -6.411975118437839 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0