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 12:49:48 -231.515568 0.433251 BFGS: 1 12:49:50 -231.522266 0.271149 BFGS: 2 12:49:50 -231.530105 0.201908 BFGS: 3 12:49:50 -231.531785 0.208102 BFGS: 4 12:49:51 -231.540340 0.207623 BFGS: 5 12:49:51 -231.548127 0.264370 BFGS: 6 12:49:51 -231.558275 0.256303 BFGS: 7 12:49:52 -231.566369 0.162387 BFGS: 8 12:49:52 -231.569140 0.074387 BFGS: 9 12:49:52 -231.569666 0.053841 BFGS: 10 12:49:52 -231.569809 0.024893 BFGS: 11 12:49:53 -231.569861 0.012433 BFGS: 12 12:49:53 -231.569882 0.010500 BFGS: 13 12:49:53 -231.569892 0.009221 BFGS: 14 12:49:53 -231.569899 0.008279 BFGS: 15 12:49:54 -231.569909 0.007310 BFGS: 16 12:49:54 -231.569919 0.007624 BFGS: 17 12:49:54 -231.569932 0.009972 BFGS: 18 12:49:54 -231.569950 0.011885 BFGS: 19 12:49:54 -231.569970 0.010702 BFGS: 20 12:49:55 -231.569984 0.008564 BFGS: 21 12:49:55 -231.569992 0.005753 BFGS: 22 12:49:56 -231.569996 0.004586 BFGS: 23 12:49:57 -231.569999 0.002935 BFGS: 24 12:49:57 -231.570000 0.001881 BFGS: 25 12:49:57 -231.570000 0.001022 BFGS: 26 12:49:57 -231.570000 0.000481 BFGS: 27 12:49:57 -231.570000 0.000259 BFGS: 28 12:49:58 -231.570000 0.000286 BFGS: 29 12:49:58 -231.570000 0.000377 BFGS: 30 12:49:59 -231.570000 0.000395 BFGS: 31 12:49:59 -231.570000 0.000214 BFGS: 32 12:49:59 -231.570000 0.000078 BFGS: 33 12:50:00 -231.570000 0.000023 BFGS: 34 12:50:00 -231.570000 0.000015 BFGS: 35 12:50:00 -231.570000 0.000010 BFGS: 36 12:50:00 -231.570000 0.000010 BFGS: 37 12:50:01 -231.570000 0.000010 BFGS: 38 12:50:01 -231.570000 0.000003 BFGS: 39 12:50:01 -231.570000 0.000003 BFGS: 40 12:50:02 -231.570000 0.000003 BFGS: 41 12:50:02 -231.570000 0.000004 BFGS: 42 12:50:02 -231.570000 0.000006 BFGS: 43 12:50:03 -231.570000 0.000007 BFGS: 44 12:50:03 -231.570000 0.000007 BFGS: 45 12:50:03 -231.570000 0.000004 BFGS: 46 12:50:03 -231.570000 0.000002 BFGS: 47 12:50:03 -231.570000 0.000001 BFGS: 48 12:50:03 -231.570000 0.000001 BFGS: 49 12:50:03 -231.570000 0.000001 BFGS: 50 12:50:03 -231.570000 0.000000 BFGS: 51 12:50:03 -231.570000 0.000000 BFGS: 52 12:50:03 -231.570000 0.000000 BFGS: 53 12:50:03 -231.570000 0.000000 BFGS: 54 12:50:03 -231.570000 0.000000 BFGS: 55 12:50:04 -231.570000 0.000000 BFGS: 56 12:50:04 -231.570000 0.000000 BFGS: 57 12:50:04 -231.570000 0.000000 BFGS: 58 12:50:04 -231.570000 0.000000 BFGS: 59 12:50:05 -231.570000 0.000000 BFGS: 60 12:50:05 -231.570000 0.000000 BFGS: 61 12:50:05 -231.570000 0.000000 BFGS: 62 12:50:05 -231.570000 0.000000 BFGS: 63 12:50:05 -231.570000 0.000000 BFGS: 64 12:50:05 -231.570000 0.000000 BFGS: 65 12:50:05 -231.570000 0.000000 BFGS: 66 12:50:05 -231.570000 0.000000 BFGS: 67 12:50:05 -231.570000 0.000000 Minimization converged after 67 steps. Maximum force component: 9.306482251503212e-09 eV/Angstrom Maximum stress component: 1.1053640241060966e-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] [0.00000000e+00 3.42294159e-35 2.08333334e-01] [1.19353121e-35 0.00000000e+00 3.19444445e-01] [6.30073295e-37 0.00000000e+00 4.30555556e-01] [8.62163808e-36 0.00000000e+00 5.41666667e-01] [1.82443631e-36 4.67799016e-36 6.52777778e-01] [0.00000000e+00 1.58811286e-35 7.63888889e-01] [0.00000000e+00 2.61287197e-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] [4.33729482e-37 0.00000000e+00 9.44444445e-01] [0.00000000e+00 1.04699506e-35 7.22222223e-01] [8.34758973e-37 0.00000000e+00 6.11111112e-01] [8.65964132e-37 0.00000000e+00 5.00000001e-01] [0.00000000e+00 0.00000000e+00 3.88888889e-01] [1.15218630e-36 0.00000000e+00 2.77777778e-01] [0.00000000e+00 8.46212021e-36 1.66666667e-01] [0.00000000e+00 5.34765221e-36 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([[3.0827644885309264, 7.389150824614899e-19, 3.2377076497224944e-34], [-1.5413822442654632, 2.669752360952325, 6.475415103454546e-34], [4.7588642057404695e-33, 1.3734649346970805e-32, 45.30719996449174]]) forces = [[-9.77510976e-43 -2.82121320e-42 -9.30648225e-09] [ 8.10624128e-31 2.49465692e-42 8.22925350e-09] [-5.37495871e-43 -1.55127715e-42 -5.11727838e-09] [-2.43187239e-30 2.80808435e-30 1.96997196e-09] [-1.65141440e-43 -4.76617880e-43 -1.57224411e-09] [-3.24249651e-30 2.80808435e-30 -6.27879082e-10] [ 1.71917158e-43 4.96173410e-43 1.63675296e-09] [ 8.10624128e-31 2.32648449e-42 7.67449437e-09] [-6.29466914e-43 -1.81671655e-42 -5.99289707e-09] [ 3.24249651e-30 -2.80808435e-30 -1.24249633e-09] [ 2.89184228e-43 8.34620153e-43 2.75320478e-09] [-3.24249651e-30 2.80808435e-30 7.50889839e-09] [-3.24249651e-30 2.80808435e-30 7.98952060e-09] [-8.78581739e-43 -2.53569163e-42 -8.36461744e-09] [-6.36144841e-43 -1.83598984e-42 -6.05647488e-09] [-5.75810647e-43 -1.66185816e-42 -5.48205770e-09] [ 2.38551826e-44 6.88489004e-44 2.27115438e-10] [ 4.47667379e-43 1.29202142e-42 4.26205804e-09] [ 7.28817030e-43 2.10345282e-42 6.93876889e-09] [-3.24249651e-30 2.80808435e-30 5.94008620e-09] [-6.18871916e-43 -1.78613812e-42 -5.89202642e-09] [ 3.24249651e-30 -2.80808435e-30 3.47545726e-09] [-1.07589115e-43 -3.10515011e-43 -1.02431197e-09] [-3.35223532e-43 -9.67495070e-43 -3.19152615e-09] [ 6.76990792e-43 1.95387612e-42 6.44535247e-09] [-3.24249651e-30 2.80808435e-30 -8.14795298e-09] [ 3.24249651e-30 -2.80808435e-30 5.26037813e-09] [-8.10624128e-31 2.41255887e-42 7.95843369e-09] [ 2.43187239e-30 -2.80808435e-30 3.24491767e-09] [ 8.10624128e-31 1.87874683e-42 6.19751894e-09] [-6.97906725e-43 -2.01424200e-42 -6.64448452e-09] [-4.60205566e-43 -1.32820812e-42 -4.38142900e-09] [-6.08251076e-43 -1.75548511e-42 -5.79090975e-09] [-7.41904464e-43 -2.14122472e-42 -7.06336900e-09] [ 4.05312064e-31 -3.51010544e-31 -2.03357065e-09] [ 2.30893628e-44 6.66386533e-44 2.19824381e-10]] stress = [-1.10536402e-11 -1.10536402e-11 -2.57105595e-12 -2.71738337e-34 1.66450355e-41 -4.16685698e-27] energy per atom = -6.432499999995335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0