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_MEAM_Wagner_2007_SiC__SM_264944083668_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 -231.515568 0.4333 BFGS: 1 15:35:15 -231.522266 0.2711 BFGS: 2 15:35:15 -231.530105 0.2019 BFGS: 3 15:35:15 -231.531785 0.2081 BFGS: 4 15:35:15 -231.540340 0.2076 BFGS: 5 15:35:15 -231.548127 0.2644 BFGS: 6 15:35:16 -231.558275 0.2563 BFGS: 7 15:35:16 -231.566369 0.1624 BFGS: 8 15:35:16 -231.569140 0.0744 BFGS: 9 15:35:16 -231.569666 0.0538 BFGS: 10 15:35:16 -231.569809 0.0249 BFGS: 11 15:35:16 -231.569861 0.0124 BFGS: 12 15:35:16 -231.569882 0.0105 BFGS: 13 15:35:16 -231.569892 0.0092 BFGS: 14 15:35:16 -231.569899 0.0083 BFGS: 15 15:35:16 -231.569909 0.0073 BFGS: 16 15:35:16 -231.569919 0.0076 BFGS: 17 15:35:16 -231.569932 0.0100 BFGS: 18 15:35:17 -231.569950 0.0119 BFGS: 19 15:35:17 -231.569970 0.0107 BFGS: 20 15:35:17 -231.569984 0.0086 BFGS: 21 15:35:17 -231.569992 0.0058 BFGS: 22 15:35:17 -231.569996 0.0046 BFGS: 23 15:35:17 -231.569999 0.0029 BFGS: 24 15:35:17 -231.570000 0.0019 BFGS: 25 15:35:17 -231.570000 0.0010 BFGS: 26 15:35:17 -231.570000 0.0005 BFGS: 27 15:35:17 -231.570000 0.0003 BFGS: 28 15:35:17 -231.570000 0.0003 BFGS: 29 15:35:17 -231.570000 0.0004 BFGS: 30 15:35:17 -231.570000 0.0004 BFGS: 31 15:35:17 -231.570000 0.0002 BFGS: 32 15:35:17 -231.570000 0.0001 BFGS: 33 15:35:17 -231.570000 0.0000 BFGS: 34 15:35:17 -231.570000 0.0000 BFGS: 35 15:35:17 -231.570000 0.0000 BFGS: 36 15:35:17 -231.570000 0.0000 BFGS: 37 15:35:18 -231.570000 0.0000 BFGS: 38 15:35:18 -231.570000 0.0000 BFGS: 39 15:35:18 -231.570000 0.0000 BFGS: 40 15:35:18 -231.570000 0.0000 BFGS: 41 15:35:18 -231.570000 0.0000 BFGS: 42 15:35:18 -231.570000 0.0000 BFGS: 43 15:35:18 -231.570000 0.0000 BFGS: 44 15:35:18 -231.570000 0.0000 BFGS: 45 15:35:18 -231.570000 0.0000 BFGS: 46 15:35:18 -231.570000 0.0000 BFGS: 47 15:35:18 -231.570000 0.0000 BFGS: 48 15:35:18 -231.570000 0.0000 BFGS: 49 15:35:18 -231.570000 0.0000 BFGS: 50 15:35:18 -231.570000 0.0000 BFGS: 51 15:35:18 -231.570000 0.0000 BFGS: 52 15:35:18 -231.570000 0.0000 BFGS: 53 15:35:18 -231.570000 0.0000 BFGS: 54 15:35:18 -231.570000 0.0000 BFGS: 55 15:35:18 -231.570000 0.0000 BFGS: 56 15:35:19 -231.570000 0.0000 BFGS: 57 15:35:19 -231.570000 0.0000 BFGS: 58 15:35:19 -231.570000 0.0000 BFGS: 59 15:35:19 -231.570000 0.0000 BFGS: 60 15:35:19 -231.570000 0.0000 BFGS: 61 15:35:19 -231.570000 0.0000 BFGS: 62 15:35:19 -231.570000 0.0000 BFGS: 63 15:35:19 -231.570000 0.0000 BFGS: 64 15:35:19 -231.570000 0.0000 BFGS: 65 15:35:19 -231.570000 0.0000 BFGS: 66 15:35:19 -231.570000 0.0000 BFGS: 67 15:35:19 -231.570000 0.0000 Minimization converged after 67 steps. Maximum force component: 9.306486248306099e-09 eV/Angstrom Maximum stress component: 1.1053786610745065e-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 0.00000000e+00 9.72222228e-02] [3.19107599e-35 0.00000000e+00 2.08333334e-01] [1.34098219e-35 0.00000000e+00 3.19444445e-01] [0.00000000e+00 0.00000000e+00 4.30555556e-01] [0.00000000e+00 3.50435976e-36 5.41666667e-01] [0.00000000e+00 2.15233610e-37 6.52777778e-01] [0.00000000e+00 0.00000000e+00 7.63888889e-01] [0.00000000e+00 5.03630696e-37 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] [1.80633974e-36 0.00000000e+00 9.44444445e-01] [0.00000000e+00 1.21691169e-37 7.22222223e-01] [1.16377445e-36 0.00000000e+00 6.11111112e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [1.19561955e-37 0.00000000e+00 3.88888889e-01] [4.79480822e-37 5.47344749e-38 2.77777778e-01] [8.24347078e-38 0.00000000e+00 1.66666667e-01] [3.44876924e-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 5.47891954e-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([[3.082764488530927, 7.396660018321961e-19, -5.134169962781196e-28], [-1.5413822442654634, 2.6697523609523253, -1.0268339925560695e-27], [-7.546332270190704e-27, -2.1784384837412866e-26, 45.30719996449174]]) forces = [[ 1.55008117e-36 4.47469890e-36 -9.30648625e-09] [ 3.24249514e-30 -2.80808831e-30 8.22926527e-09] [ 8.52271616e-37 2.46029623e-36 -5.11692821e-09] [ 3.24249619e-30 -2.80808530e-30 1.96999217e-09] [ 2.61977798e-37 7.56264762e-37 -1.57288071e-09] [ 8.10624233e-31 3.01890953e-37 -6.27873309e-10] [-2.72616679e-37 -7.86976566e-37 1.63675518e-09] [-3.24249779e-30 2.80808066e-30 7.67450414e-09] [ 9.98172608e-37 2.88147612e-36 -5.99289884e-09] [ 2.43187259e-30 -2.80808375e-30 -1.24253696e-09] [-2.43187284e-30 2.80808303e-30 2.75324519e-09] [-1.25062614e-36 -3.61024668e-36 7.50859708e-09] [ 8.10622798e-31 -3.84148986e-36 7.98953703e-09] [ 1.39320360e-36 4.02183236e-36 -8.36461367e-09] [-3.24249550e-30 2.80808726e-30 -6.05645933e-09] [ 9.13081864e-37 2.63584030e-36 -5.48202506e-09] [-3.77998057e-38 -1.09118640e-37 2.26945129e-10] [-7.09886282e-37 -2.04926518e-36 4.26206515e-09] [-1.15571451e-36 -3.33626043e-36 6.93876001e-09] [-9.89374621e-37 -2.85607852e-36 5.94007687e-09] [ 9.81373335e-37 2.83298080e-36 -5.89203819e-09] [ 3.24249593e-30 -2.80808602e-30 3.47624352e-09] [ 1.70612125e-37 4.92514780e-37 -1.02433306e-09] [ 2.43187292e-30 -2.80808282e-30 -3.19176019e-09] [-1.07354547e-36 -3.09905884e-36 6.44542775e-09] [ 1.35711414e-36 3.91765106e-36 -8.14793721e-09] [-8.76159604e-37 -2.52925492e-36 5.26034860e-09] [-1.32555431e-36 -3.82654569e-36 7.95845612e-09] [-5.40474238e-37 -1.56021473e-36 3.24493721e-09] [ 2.43187135e-30 -2.80808733e-30 6.19750962e-09] [ 1.10670118e-36 3.19477111e-36 -6.64449029e-09] [ 7.29749903e-37 2.10660652e-36 -4.38132375e-09] [ 9.64557013e-37 2.78443626e-36 -5.79107517e-09] [ 1.17644832e-36 3.39611378e-36 -7.06324310e-09] [-4.05311725e-31 3.51011522e-31 -2.03358441e-09] [ 3.24249648e-30 -2.80808446e-30 2.19821716e-10]] stress = [-1.10537866e-11 -1.10537866e-11 -2.56953200e-12 -7.61497850e-35 -2.63790593e-35 4.00287492e-28] 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