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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 11:49:36 -231.515568 0.433251 BFGS: 1 11:49:37 -231.522266 0.271149 BFGS: 2 11:49:37 -231.530105 0.201908 BFGS: 3 11:49:37 -231.531785 0.208102 BFGS: 4 11:49:37 -231.540340 0.207623 BFGS: 5 11:49:37 -231.548127 0.264370 BFGS: 6 11:49:37 -231.558275 0.256303 BFGS: 7 11:49:37 -231.566369 0.162387 BFGS: 8 11:49:37 -231.569140 0.074387 BFGS: 9 11:49:37 -231.569666 0.053841 BFGS: 10 11:49:37 -231.569809 0.024893 BFGS: 11 11:49:37 -231.569861 0.012433 BFGS: 12 11:49:38 -231.569882 0.010500 BFGS: 13 11:49:38 -231.569892 0.009221 BFGS: 14 11:49:38 -231.569899 0.008279 BFGS: 15 11:49:38 -231.569909 0.007310 BFGS: 16 11:49:38 -231.569919 0.007624 BFGS: 17 11:49:38 -231.569932 0.009972 BFGS: 18 11:49:38 -231.569950 0.011885 BFGS: 19 11:49:38 -231.569970 0.010702 BFGS: 20 11:49:38 -231.569984 0.008564 BFGS: 21 11:49:38 -231.569992 0.005753 BFGS: 22 11:49:38 -231.569996 0.004586 BFGS: 23 11:49:38 -231.569999 0.002935 BFGS: 24 11:49:38 -231.570000 0.001881 BFGS: 25 11:49:38 -231.570000 0.001022 BFGS: 26 11:49:38 -231.570000 0.000481 BFGS: 27 11:49:38 -231.570000 0.000259 BFGS: 28 11:49:38 -231.570000 0.000286 BFGS: 29 11:49:38 -231.570000 0.000377 BFGS: 30 11:49:38 -231.570000 0.000395 BFGS: 31 11:49:38 -231.570000 0.000214 BFGS: 32 11:49:38 -231.570000 0.000078 BFGS: 33 11:49:38 -231.570000 0.000023 BFGS: 34 11:49:38 -231.570000 0.000015 BFGS: 35 11:49:38 -231.570000 0.000010 BFGS: 36 11:49:38 -231.570000 0.000010 BFGS: 37 11:49:38 -231.570000 0.000010 BFGS: 38 11:49:38 -231.570000 0.000003 BFGS: 39 11:49:38 -231.570000 0.000003 BFGS: 40 11:49:38 -231.570000 0.000003 BFGS: 41 11:49:38 -231.570000 0.000004 BFGS: 42 11:49:38 -231.570000 0.000006 BFGS: 43 11:49:38 -231.570000 0.000007 BFGS: 44 11:49:38 -231.570000 0.000007 BFGS: 45 11:49:38 -231.570000 0.000004 BFGS: 46 11:49:38 -231.570000 0.000002 BFGS: 47 11:49:38 -231.570000 0.000001 BFGS: 48 11:49:38 -231.570000 0.000001 BFGS: 49 11:49:38 -231.570000 0.000001 BFGS: 50 11:49:38 -231.570000 0.000000 BFGS: 51 11:49:38 -231.570000 0.000000 BFGS: 52 11:49:38 -231.570000 0.000000 BFGS: 53 11:49:38 -231.570000 0.000000 BFGS: 54 11:49:38 -231.570000 0.000000 BFGS: 55 11:49:38 -231.570000 0.000000 BFGS: 56 11:49:38 -231.570000 0.000000 BFGS: 57 11:49:39 -231.570000 0.000000 BFGS: 58 11:49:39 -231.570000 0.000000 BFGS: 59 11:49:39 -231.570000 0.000000 BFGS: 60 11:49:39 -231.570000 0.000000 BFGS: 61 11:49:39 -231.570000 0.000000 BFGS: 62 11:49:39 -231.570000 0.000000 BFGS: 63 11:49:39 -231.570000 0.000000 BFGS: 64 11:49:39 -231.570000 0.000000 BFGS: 65 11:49:39 -231.570000 0.000000 BFGS: 66 11:49:39 -231.570000 0.000000 BFGS: 67 11:49:39 -231.570000 0.000000 Minimization converged after 67 steps. Maximum force component: 9.306435289069269e-09 eV/Angstrom Maximum stress component: 1.1054840383428268e-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 = [[0.00000000e+00 1.95915725e-39 9.72222228e-02] [2.63027384e-36 0.00000000e+00 2.08333334e-01] [4.26568609e-36 0.00000000e+00 3.19444445e-01] [3.54987815e-36 0.00000000e+00 4.30555556e-01] [0.00000000e+00 0.00000000e+00 5.41666667e-01] [3.38545386e-36 0.00000000e+00 6.52777778e-01] [6.34925748e-37 0.00000000e+00 7.63888889e-01] [0.00000000e+00 3.76409496e-36 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] [2.06579739e-36 0.00000000e+00 9.44444445e-01] [0.00000000e+00 9.52076956e-36 7.22222223e-01] [1.94127994e-36 0.00000000e+00 6.11111112e-01] [0.00000000e+00 4.74859922e-36 5.00000001e-01] [9.47450743e-36 0.00000000e+00 3.88888889e-01] [0.00000000e+00 2.13157505e-36 2.77777778e-01] [4.15309589e-37 0.00000000e+00 1.66666667e-01] [0.00000000e+00 7.26801482e-37 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 5.47892398e-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([[3.082764488530924, -1.20826199880028e-18, -5.245709244850081e-38], [-1.541382244265462, 2.6697523609523213, -1.0526094201559507e-37], [-7.710275206512524e-37, -2.2198028770213375e-36, 45.3071999644917]]) forces = [[ 1.58374778e-46 4.55963993e-46 -9.30643529e-09] [ 3.24249651e-30 -2.80808435e-30 8.22934271e-09] [ 8.70804801e-47 2.50706356e-46 -5.11703230e-09] [-3.24249651e-30 2.80808435e-30 1.96975963e-09] [ 2.67572029e-47 7.70344954e-47 -1.57230956e-09] [ 3.24249651e-30 -2.80808435e-30 -6.27780605e-10] [-2.78617871e-47 -8.02146141e-47 1.63721725e-09] [ 3.24249651e-30 -2.80808435e-30 7.67411140e-09] [ 6.48499303e-30 -5.61616870e-30 -5.99209476e-09] [ 2.11519876e-47 6.08969740e-47 -1.24293531e-09] [-4.68516531e-47 -1.34886799e-46 2.75310175e-09] [-3.24249651e-30 2.80808435e-30 7.50819157e-09] [ 3.24249651e-30 -2.80808435e-30 7.99002647e-09] [ 1.42346038e-46 4.09816948e-46 -8.36455283e-09] [ 1.03072471e-46 2.96747601e-46 -6.05675532e-09] [ 9.32933281e-47 2.68593264e-46 -5.48211232e-09] [-3.86434463e-48 -1.11255216e-47 2.27077024e-10] [-7.25297714e-47 -2.08814590e-46 4.26200203e-09] [-1.18087983e-46 -3.39977545e-46 6.93909841e-09] [-1.01077885e-46 -2.91005152e-46 5.93954930e-09] [ 1.00271839e-46 2.88684528e-46 -5.89218430e-09] [-5.91521926e-47 -1.70300286e-46 3.47590734e-09] [ 1.74291705e-47 5.01789130e-47 -1.02417475e-09] [-3.24249651e-30 2.80808435e-30 -3.19157500e-09] [-1.09682992e-46 -3.15779418e-46 6.44520348e-09] [ 3.24249651e-30 -2.80808435e-30 -8.14798118e-09] [ 3.24249651e-30 -2.80808435e-30 5.26049315e-09] [ 3.24249651e-30 -2.80808435e-30 7.95881472e-09] [-3.24249651e-30 2.80808435e-30 3.24551541e-09] [ 3.24249651e-30 -2.80808435e-30 6.19726059e-09] [ 1.13082825e-46 3.25567600e-46 -6.64498478e-09] [ 7.45629816e-47 2.14668240e-46 -4.38147774e-09] [ 9.85494450e-47 2.83725724e-46 -5.79097281e-09] [ 1.20205848e-46 3.46074920e-46 -7.06354863e-09] [ 3.46022696e-47 9.96205915e-47 -2.03330219e-09] [-3.73603495e-48 -1.07561156e-47 2.19537277e-10]] stress = [-1.10548404e-11 -1.10548404e-11 -2.57198367e-12 5.43476769e-34 -2.69779584e-45 7.26919679e-30] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0