element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c 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', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 10:18:25 -345.644492 0.987439 BFGS: 1 10:18:25 -345.687295 0.959719 BFGS: 2 10:18:25 -345.812318 0.895656 BFGS: 3 10:18:25 -345.925086 0.870280 BFGS: 4 10:18:25 -346.033854 0.841585 BFGS: 5 10:18:25 -346.140472 0.810691 BFGS: 6 10:18:25 -346.245205 0.778248 BFGS: 7 10:18:25 -346.347822 0.744614 BFGS: 8 10:18:25 -346.447924 0.717899 BFGS: 9 10:18:25 -346.545058 0.719831 BFGS: 10 10:18:25 -346.638768 0.711343 BFGS: 11 10:18:25 -346.728625 0.694448 BFGS: 12 10:18:25 -346.814235 0.670709 BFGS: 13 10:18:25 -346.895247 0.641355 BFGS: 14 10:18:25 -346.971351 0.607354 BFGS: 15 10:18:25 -347.042274 0.569469 BFGS: 16 10:18:25 -347.107779 0.528304 BFGS: 17 10:18:25 -347.167659 0.484337 BFGS: 18 10:18:25 -347.221731 0.437946 BFGS: 19 10:18:25 -347.269833 0.389430 BFGS: 20 10:18:25 -347.311820 0.339014 BFGS: 21 10:18:25 -347.347561 0.286847 BFGS: 22 10:18:25 -347.376933 0.233018 BFGS: 23 10:18:25 -347.399823 0.177549 BFGS: 24 10:18:25 -347.416121 0.120378 BFGS: 25 10:18:25 -347.425718 0.061256 BFGS: 26 10:18:25 -347.428533 0.008919 BFGS: 27 10:18:25 -347.428543 0.009092 BFGS: 28 10:18:25 -347.428571 0.010698 BFGS: 29 10:18:25 -347.428575 0.010591 BFGS: 30 10:18:25 -347.428604 0.008780 BFGS: 31 10:18:25 -347.428619 0.007229 BFGS: 32 10:18:25 -347.428634 0.006181 BFGS: 33 10:18:25 -347.428650 0.008480 BFGS: 34 10:18:25 -347.428674 0.009040 BFGS: 35 10:18:25 -347.428696 0.007839 BFGS: 36 10:18:25 -347.428709 0.004629 BFGS: 37 10:18:25 -347.428713 0.003889 BFGS: 38 10:18:25 -347.428715 0.003060 BFGS: 39 10:18:25 -347.428717 0.001819 BFGS: 40 10:18:25 -347.428718 0.001703 BFGS: 41 10:18:25 -347.428718 0.001435 BFGS: 42 10:18:25 -347.428718 0.000853 BFGS: 43 10:18:25 -347.428719 0.000510 BFGS: 44 10:18:26 -347.428719 0.000389 BFGS: 45 10:18:26 -347.428719 0.000485 BFGS: 46 10:18:26 -347.428719 0.000442 BFGS: 47 10:18:26 -347.428719 0.000343 BFGS: 48 10:18:26 -347.428719 0.000356 BFGS: 49 10:18:26 -347.428719 0.000272 BFGS: 50 10:18:26 -347.428719 0.000172 BFGS: 51 10:18:26 -347.428719 0.000096 BFGS: 52 10:18:26 -347.428719 0.000090 BFGS: 53 10:18:26 -347.428719 0.000078 BFGS: 54 10:18:26 -347.428719 0.000060 BFGS: 55 10:18:26 -347.428719 0.000053 BFGS: 56 10:18:26 -347.428719 0.000042 BFGS: 57 10:18:26 -347.428719 0.000027 BFGS: 58 10:18:26 -347.428719 0.000020 BFGS: 59 10:18:26 -347.428719 0.000015 BFGS: 60 10:18:26 -347.428719 0.000012 BFGS: 61 10:18:26 -347.428719 0.000012 BFGS: 62 10:18:26 -347.428719 0.000012 BFGS: 63 10:18:26 -347.428719 0.000013 BFGS: 64 10:18:26 -347.428719 0.000018 BFGS: 65 10:18:26 -347.428719 0.000020 BFGS: 66 10:18:26 -347.428719 0.000014 BFGS: 67 10:18:26 -347.428719 0.000008 BFGS: 68 10:18:26 -347.428719 0.000005 BFGS: 69 10:18:26 -347.428719 0.000004 BFGS: 70 10:18:26 -347.428719 0.000003 BFGS: 71 10:18:26 -347.428719 0.000005 BFGS: 72 10:18:26 -347.428719 0.000008 BFGS: 73 10:18:26 -347.428719 0.000011 BFGS: 74 10:18:26 -347.428719 0.000013 BFGS: 75 10:18:26 -347.428719 0.000012 BFGS: 76 10:18:26 -347.428719 0.000006 BFGS: 77 10:18:26 -347.428719 0.000002 BFGS: 78 10:18:26 -347.428719 0.000001 BFGS: 79 10:18:26 -347.428719 0.000000 BFGS: 80 10:18:26 -347.428719 0.000000 BFGS: 81 10:18:26 -347.428719 0.000000 BFGS: 82 10:18:26 -347.428719 0.000000 BFGS: 83 10:18:26 -347.428719 0.000000 BFGS: 84 10:18:26 -347.428719 0.000000 BFGS: 85 10:18:26 -347.428719 0.000000 BFGS: 86 10:18:26 -347.428719 0.000000 BFGS: 87 10:18:26 -347.428719 0.000000 BFGS: 88 10:18:26 -347.428719 0.000000 BFGS: 89 10:18:26 -347.428719 0.000000 BFGS: 90 10:18:26 -347.428719 0.000000 BFGS: 91 10:18:26 -347.428719 0.000000 BFGS: 92 10:18:26 -347.428719 0.000000 BFGS: 93 10:18:26 -347.428719 0.000000 BFGS: 94 10:18:26 -347.428719 0.000000 BFGS: 95 10:18:26 -347.428719 0.000000 Minimization converged after 95 steps. Maximum force component: 1.0138759165556621e-08 eV/Angstrom Maximum stress component: 6.52250514113102e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.77779634e-02] [0.00000000e+00 0.00000000e+00 1.01852037e-01] [0.00000000e+00 0.00000000e+00 2.50000186e-01] [0.00000000e+00 0.00000000e+00 9.53703889e-01] [2.00190999e-31 0.00000000e+00 3.61111297e-01] [0.00000000e+00 0.00000000e+00 8.05555741e-01] [0.00000000e+00 0.00000000e+00 4.72222408e-01] [0.00000000e+00 0.00000000e+00 6.94444630e-01] [0.00000000e+00 0.00000000e+00 5.83333519e-01] [6.66666667e-01 3.33333333e-01 6.57407593e-01] [6.66666667e-01 3.33333333e-01 5.09259445e-01] [6.66666667e-01 3.33333333e-01 7.31481667e-01] [6.66666667e-01 3.33333333e-01 4.35185371e-01] [6.66666667e-01 3.33333333e-01 8.79629815e-01] [6.66666667e-01 3.33333333e-01 1.38889075e-01] [6.66666667e-01 3.33333333e-01 9.90740926e-01] [6.66666667e-01 3.33333333e-01 2.87037223e-01] [6.66666667e-01 3.33333333e-01 2.12963149e-01] [3.33333333e-01 6.66666667e-01 7.68518704e-01] [3.33333333e-01 6.66666667e-01 6.48150004e-02] [3.33333333e-01 6.66666667e-01 1.75926112e-01] [3.33333333e-01 6.66666667e-01 3.24074260e-01] [3.33333333e-01 6.66666667e-01 3.98148334e-01] [3.33333333e-01 6.66666667e-01 5.46296482e-01] [3.33333333e-01 6.66666667e-01 6.20370556e-01] [3.33333333e-01 6.66666667e-01 8.42592778e-01] [3.33333333e-01 6.66666667e-01 9.16666852e-01] [0.00000000e+00 3.01010349e-31 2.22222408e-01] [0.00000000e+00 0.00000000e+00 3.33333519e-01] [0.00000000e+00 0.00000000e+00 7.40742597e-02] [0.00000000e+00 0.00000000e+00 4.44444630e-01] [0.00000000e+00 0.00000000e+00 1.85615752e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [4.96858246e-32 0.00000000e+00 6.66666852e-01] [0.00000000e+00 0.00000000e+00 7.77777963e-01] [0.00000000e+00 0.00000000e+00 9.25926112e-01] [6.66666667e-01 3.33333333e-01 9.62963149e-01] [6.66666667e-01 3.33333333e-01 7.03703889e-01] [6.66666667e-01 3.33333333e-01 2.59259445e-01] [6.66666667e-01 3.33333333e-01 4.07407593e-01] [6.66666667e-01 3.33333333e-01 8.51852037e-01] [6.66666667e-01 3.33333333e-01 4.81481667e-01] [6.66666667e-01 3.33333333e-01 6.29629815e-01] [6.66666667e-01 3.33333333e-01 1.11111297e-01] [6.66666667e-01 3.33333333e-01 1.85185371e-01] [3.33333333e-01 6.66666667e-01 5.92592778e-01] [3.33333333e-01 6.66666667e-01 5.18518704e-01] [3.33333333e-01 6.66666667e-01 7.40740926e-01] [3.33333333e-01 6.66666667e-01 3.70372227e-02] [3.33333333e-01 6.66666667e-01 8.14815000e-01] [3.33333333e-01 6.66666667e-01 3.70370556e-01] [3.33333333e-01 6.66666667e-01 8.88889075e-01] [3.33333333e-01 6.66666667e-01 1.48148334e-01] [3.33333333e-01 6.66666667e-01 2.96296482e-01]] cellpar = Cell([[3.0261355269681762, 6.610752149533673e-19, 1.8807095840633555e-16], [-1.5130677634840881, 2.6207102416490504, 5.317849420345948e-16], [4.151585415353992e-15, 1.5951884831792394e-14, 66.71239140231837]]) forces = [[ 2.06763851e-25 7.94461107e-25 3.32251648e-09] [-3.10564050e-25 -1.19329882e-24 -4.99049602e-09] [ 1.82286173e-25 7.00409061e-25 2.92918134e-09] [ 1.23470899e-25 4.74419615e-25 1.98407069e-09] [ 8.00275746e-26 3.07494734e-25 1.28597399e-09] [ 3.38376694e-25 1.30016500e-24 5.43742118e-09] [-3.86623349e-25 -1.48554601e-24 -6.21270324e-09] [-5.64187221e-25 -2.16781029e-24 -9.06600128e-09] [ 5.29230187e-25 2.03349279e-24 8.50427195e-09] [-2.27708965e-25 -8.74939769e-25 -3.65908637e-09] [-6.30946123e-25 -2.42432201e-24 -1.01387592e-08] [-1.28143234e-25 -4.92372407e-25 -2.05915107e-09] [ 3.36603779e-25 1.29335282e-24 5.40893197e-09] [-3.88302273e-25 -1.49199704e-24 -6.23968210e-09] [-2.12209170e-25 -8.15383979e-25 -3.41001805e-09] [ 3.06369489e-25 1.17718180e-24 4.92309304e-09] [-3.38212287e-25 -1.29953329e-24 -5.43477929e-09] [ 3.82028892e-25 1.46789245e-24 6.13887430e-09] [ 4.11235283e-25 1.58011391e-24 6.60819577e-09] [-1.30119606e-25 -4.99966341e-25 -2.09090967e-09] [ 1.02294139e-25 3.93050885e-25 1.64377845e-09] [-4.51619865e-25 -1.73528601e-24 -7.25714111e-09] [ 5.14689588e-25 1.97762257e-24 8.27061708e-09] [-2.89100759e-26 -1.11082913e-25 -4.64559946e-10] [ 4.35694196e-25 1.67409386e-24 7.00122937e-09] [-1.01502971e-25 -3.90010933e-25 -1.63106506e-09] [-2.03759469e-25 -7.82917190e-25 -3.27423866e-09] [ 3.70938944e-25 1.42528088e-24 5.96066840e-09] [-2.39130658e-25 -9.18826023e-25 -3.84262311e-09] [-2.31103653e-25 -8.87983380e-25 -3.71363607e-09] [ 3.67327672e-26 1.41140507e-25 5.90263838e-10] [ 3.22959918e-25 1.24092820e-24 5.18968690e-09] [ 3.13373625e-25 1.20409421e-24 5.03564346e-09] [-4.86651986e-25 -1.86989202e-24 -7.82007703e-09] [ 4.86369710e-25 1.86880741e-24 7.81554110e-09] [-3.70577131e-26 -1.42389067e-25 -5.95485439e-10] [ 2.54718778e-25 9.78721190e-25 4.09311074e-09] [-4.19501037e-25 -1.61187391e-24 -6.74101930e-09] [-3.84494701e-26 -1.47736698e-25 -6.17849771e-10] [ 5.34364488e-25 2.05322062e-24 8.58677573e-09] [-2.88852475e-25 -1.10987513e-24 -4.64160976e-09] [-6.24866223e-25 -2.40096084e-24 -1.00410604e-08] [ 1.61092693e-25 6.18976087e-25 2.58862043e-09] [-3.05142333e-25 -1.17246663e-24 -4.90337371e-09] [ 2.81640599e-25 1.08216451e-24 4.52572113e-09] [ 6.11442152e-25 2.34938073e-24 9.82534720e-09] [-4.10233887e-25 -1.57626619e-24 -6.59210420e-09] [ 1.81020520e-25 6.95545966e-25 2.90884339e-09] [ 5.64902445e-26 2.17055843e-25 9.07749431e-10] [ 1.54646891e-25 5.94208994e-25 2.48504195e-09] [ 3.69882027e-25 1.42121982e-24 5.94368466e-09] [-3.34262278e-25 -1.28435593e-24 -5.37130607e-09] [-6.77525322e-26 -2.60329605e-25 -1.08872467e-09] [-4.98926310e-25 -1.91705439e-24 -8.01731481e-09]] stress = [-1.31358744e-12 -1.31358744e-12 6.52250514e-12 -7.68080470e-26 1.30558077e-25 4.41510192e-28] energy per atom = -6.4338651632223804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0