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: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 12:06:28 -342.241258 0.244515 BFGS: 1 12:06:28 -342.247880 0.223627 BFGS: 2 12:06:28 -342.251701 0.207391 BFGS: 3 12:06:28 -342.255256 0.195831 BFGS: 4 12:06:28 -342.262893 0.181657 BFGS: 5 12:06:28 -342.273299 0.208132 BFGS: 6 12:06:28 -342.285340 0.173910 BFGS: 7 12:06:28 -342.297227 0.137863 BFGS: 8 12:06:28 -342.307683 0.126040 BFGS: 9 12:06:28 -342.313891 0.075556 BFGS: 10 12:06:28 -342.314775 0.040917 BFGS: 11 12:06:28 -342.315142 0.021037 BFGS: 12 12:06:28 -342.315210 0.016250 BFGS: 13 12:06:29 -342.315272 0.010397 BFGS: 14 12:06:29 -342.315291 0.007661 BFGS: 15 12:06:29 -342.315304 0.007124 BFGS: 16 12:06:29 -342.315312 0.006873 BFGS: 17 12:06:29 -342.315318 0.006747 BFGS: 18 12:06:29 -342.315323 0.006623 BFGS: 19 12:06:29 -342.315329 0.006329 BFGS: 20 12:06:29 -342.315338 0.006203 BFGS: 21 12:06:29 -342.315350 0.007971 BFGS: 22 12:06:29 -342.315363 0.008843 BFGS: 23 12:06:29 -342.315375 0.006769 BFGS: 24 12:06:29 -342.315383 0.004145 BFGS: 25 12:06:29 -342.315389 0.004314 BFGS: 26 12:06:29 -342.315393 0.003270 BFGS: 27 12:06:29 -342.315395 0.002197 BFGS: 28 12:06:29 -342.315396 0.001829 BFGS: 29 12:06:29 -342.315397 0.001078 BFGS: 30 12:06:29 -342.315397 0.000726 BFGS: 31 12:06:29 -342.315397 0.000717 BFGS: 32 12:06:29 -342.315397 0.000709 BFGS: 33 12:06:29 -342.315397 0.000621 BFGS: 34 12:06:29 -342.315398 0.000572 BFGS: 35 12:06:29 -342.315398 0.000399 BFGS: 36 12:06:29 -342.315398 0.000250 BFGS: 37 12:06:29 -342.315398 0.000179 BFGS: 38 12:06:29 -342.315398 0.000129 BFGS: 39 12:06:29 -342.315398 0.000103 BFGS: 40 12:06:29 -342.315398 0.000128 BFGS: 41 12:06:29 -342.315398 0.000104 BFGS: 42 12:06:29 -342.315398 0.000057 BFGS: 43 12:06:29 -342.315398 0.000052 BFGS: 44 12:06:29 -342.315398 0.000037 BFGS: 45 12:06:29 -342.315398 0.000019 BFGS: 46 12:06:29 -342.315398 0.000010 BFGS: 47 12:06:29 -342.315398 0.000007 BFGS: 48 12:06:29 -342.315398 0.000006 BFGS: 49 12:06:29 -342.315398 0.000008 BFGS: 50 12:06:30 -342.315398 0.000012 BFGS: 51 12:06:30 -342.315398 0.000018 BFGS: 52 12:06:30 -342.315398 0.000024 BFGS: 53 12:06:30 -342.315398 0.000021 BFGS: 54 12:06:30 -342.315398 0.000011 BFGS: 55 12:06:30 -342.315398 0.000003 BFGS: 56 12:06:30 -342.315398 0.000002 BFGS: 57 12:06:30 -342.315398 0.000002 BFGS: 58 12:06:30 -342.315398 0.000003 BFGS: 59 12:06:30 -342.315398 0.000004 BFGS: 60 12:06:30 -342.315398 0.000004 BFGS: 61 12:06:30 -342.315398 0.000003 BFGS: 62 12:06:30 -342.315398 0.000001 BFGS: 63 12:06:30 -342.315398 0.000001 BFGS: 64 12:06:30 -342.315398 0.000001 BFGS: 65 12:06:30 -342.315398 0.000000 BFGS: 66 12:06:30 -342.315398 0.000000 BFGS: 67 12:06:30 -342.315398 0.000000 BFGS: 68 12:06:30 -342.315398 0.000000 BFGS: 69 12:06:30 -342.315398 0.000000 BFGS: 70 12:06:30 -342.315398 0.000000 BFGS: 71 12:06:30 -342.315398 0.000000 BFGS: 72 12:06:30 -342.315398 0.000000 BFGS: 73 12:06:30 -342.315398 0.000000 BFGS: 74 12:06:30 -342.315398 0.000000 BFGS: 75 12:06:30 -342.315398 0.000000 BFGS: 76 12:06:30 -342.315398 0.000000 BFGS: 77 12:06:30 -342.315398 0.000000 BFGS: 78 12:06:30 -342.315398 0.000000 BFGS: 79 12:06:30 -342.315398 0.000000 BFGS: 80 12:06:30 -342.315398 0.000000 BFGS: 81 12:06:30 -342.315398 0.000000 BFGS: 82 12:06:30 -342.315398 0.000000 BFGS: 83 12:06:30 -342.315398 0.000000 BFGS: 84 12:06:30 -342.315398 0.000000 BFGS: 85 12:06:30 -342.315398 0.000000 BFGS: 86 12:06:30 -342.315398 0.000000 BFGS: 87 12:06:30 -342.315398 0.000000 BFGS: 88 12:06:30 -342.315398 0.000000 BFGS: 89 12:06:30 -342.315398 0.000000 Minimization converged after 89 steps. Maximum force component: 1.0040237252706417e-08 eV/Angstrom Maximum stress component: 8.253580947624772e-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] [2.07388538e-33 0.00000000e+00 1.01852037e-01] [3.99867319e-33 0.00000000e+00 2.50000186e-01] [2.07555088e-32 0.00000000e+00 9.53703889e-01] [3.38007630e-33 0.00000000e+00 3.61111297e-01] [6.28510161e-33 0.00000000e+00 8.05555741e-01] [1.19131433e-32 0.00000000e+00 4.72222408e-01] [0.00000000e+00 0.00000000e+00 6.94444630e-01] [2.07110955e-33 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] [9.94116641e-34 0.00000000e+00 2.22222408e-01] [0.00000000e+00 0.00000000e+00 3.33333519e-01] [0.00000000e+00 0.00000000e+00 7.40742597e-02] [2.98790158e-33 0.00000000e+00 4.44444630e-01] [0.00000000e+00 0.00000000e+00 1.85637371e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [0.00000000e+00 0.00000000e+00 6.66666852e-01] [0.00000000e+00 0.00000000e+00 7.77777963e-01] [1.19738130e-32 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([[3.0825103848600417, -6.682046133310218e-19, 1.6347212373816037e-18], [-1.5412551924300208, 2.6695323007181493, 3.621523274472408e-18], [3.606452728257359e-17, 1.1307487532204183e-16, 67.95519812745324]]) forces = [[-7.71511109e-28 -2.41895649e-27 -1.45373291e-09] [ 4.21920189e-27 1.32286699e-26 7.95010283e-09] [ 7.86017765e-28 2.46443992e-27 1.48106732e-09] [-1.05649238e-28 -3.31247219e-28 -1.99071370e-10] [ 6.65927008e-28 2.08791350e-27 1.25478428e-09] [-3.60012149e-27 -1.12876369e-26 -6.78359008e-09] [ 2.85597980e-27 8.95449306e-27 5.38142844e-09] [ 3.01096997e-27 9.44044132e-27 5.67347130e-09] [-3.61806877e-27 -1.13439079e-26 -6.81740753e-09] [ 2.16936386e-27 6.80171257e-27 4.08766071e-09] [ 3.88322375e-27 1.21752613e-26 7.31703031e-09] [ 2.26821707e-27 7.11165186e-27 4.27392655e-09] [-2.62382212e-27 -8.22659774e-27 -4.94398139e-09] [ 4.80406591e-27 1.50624227e-26 9.05214279e-09] [ 1.51449768e-27 4.74847862e-27 2.85371798e-09] [-2.83746130e-27 -8.89643113e-27 -5.34653466e-09] [ 1.72104447e-27 5.39607486e-27 3.24290728e-09] [-5.32845787e-27 -1.67065744e-26 -1.00402373e-08] [-2.67802840e-27 -8.39655334e-27 -5.04612049e-09] [-2.35346644e-28 -7.37893836e-28 -4.43455911e-10] [-1.20304291e-27 -3.77195924e-27 -2.26685404e-09] [ 3.10147753e-27 9.72421410e-27 5.84401171e-09] [-3.92431785e-27 -1.23041056e-26 -7.39446258e-09] [ 9.87573646e-28 3.09638793e-27 1.86085242e-09] [-2.90070571e-27 -9.09472440e-27 -5.46570400e-09] [-2.14566355e-27 -6.72740381e-27 -4.04300299e-09] [ 2.05612287e-27 6.44666255e-27 3.87428445e-09] [-3.01864094e-27 -9.46449250e-27 -5.68792546e-09] [ 2.42298669e-27 7.59690861e-27 4.56555382e-09] [ 1.20760929e-27 3.78627645e-27 2.27545832e-09] [ 1.65062912e-28 5.17529818e-28 3.11022597e-10] [-2.10939421e-27 -6.61368679e-27 -3.97466188e-09] [-1.64213593e-27 -5.14866905e-27 -3.09422252e-09] [ 2.75402365e-27 8.63482497e-27 5.18931584e-09] [-3.43219535e-27 -1.07611298e-26 -6.46717238e-09] [ 1.41362576e-27 4.43220996e-27 2.66364836e-09] [-2.45511086e-27 -7.69762911e-27 -4.62608435e-09] [ 2.81677989e-27 8.83158769e-27 5.30756536e-09] [ 1.81665147e-27 5.69583616e-27 3.42305639e-09] [-4.36048310e-27 -1.36716358e-26 -8.21631435e-09] [ 2.33357841e-27 7.31658245e-27 4.39708475e-09] [ 3.54995340e-27 1.11303424e-26 6.68906000e-09] [-1.32008688e-28 -4.13893292e-28 -2.48739612e-10] [ 4.24565371e-27 1.33116056e-26 7.99994512e-09] [-3.72415117e-27 -1.16765132e-26 -7.01729511e-09] [-4.62670214e-27 -1.45063254e-26 -8.71794209e-09] [ 2.99397322e-27 9.38715059e-27 5.64144489e-09] [-2.42276158e-28 -7.59620282e-28 -4.56512966e-10] [-5.17253076e-28 -1.62176885e-27 -9.74642894e-10] [-4.39096503e-27 -1.37672073e-26 -8.27375043e-09] [-2.20988763e-27 -6.92876870e-27 -4.16401830e-09] [ 3.17937153e-27 9.96843898e-27 5.99078481e-09] [-3.80445828e-28 -1.19283040e-27 -7.16861515e-10] [ 2.27089593e-27 7.12005102e-27 4.27897423e-09]] stress = [ 6.25862348e-12 6.25862348e-12 -8.25358095e-12 8.19790572e-28 -1.41313048e-27 4.34261758e-28] energy per atom = -6.33917403031012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0