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 13:09:24 -345.644492 0.987439 BFGS: 1 13:09:25 -345.687295 0.959719 BFGS: 2 13:09:26 -345.812318 0.895656 BFGS: 3 13:09:27 -345.925086 0.870280 BFGS: 4 13:09:27 -346.033854 0.841585 BFGS: 5 13:09:27 -346.140472 0.810691 BFGS: 6 13:09:28 -346.245205 0.778248 BFGS: 7 13:09:28 -346.347822 0.744614 BFGS: 8 13:09:28 -346.447924 0.717899 BFGS: 9 13:09:28 -346.545058 0.719831 BFGS: 10 13:09:28 -346.638768 0.711343 BFGS: 11 13:09:29 -346.728625 0.694448 BFGS: 12 13:09:29 -346.814235 0.670709 BFGS: 13 13:09:29 -346.895247 0.641355 BFGS: 14 13:09:29 -346.971351 0.607354 BFGS: 15 13:09:30 -347.042274 0.569469 BFGS: 16 13:09:30 -347.107779 0.528304 BFGS: 17 13:09:31 -347.167659 0.484337 BFGS: 18 13:09:31 -347.221731 0.437946 BFGS: 19 13:09:31 -347.269833 0.389430 BFGS: 20 13:09:31 -347.311820 0.339014 BFGS: 21 13:09:31 -347.347561 0.286847 BFGS: 22 13:09:31 -347.376933 0.233018 BFGS: 23 13:09:32 -347.399823 0.177549 BFGS: 24 13:09:32 -347.416121 0.120378 BFGS: 25 13:09:32 -347.425718 0.061256 BFGS: 26 13:09:32 -347.428533 0.008919 BFGS: 27 13:09:32 -347.428543 0.009092 BFGS: 28 13:09:32 -347.428571 0.010698 BFGS: 29 13:09:32 -347.428575 0.010591 BFGS: 30 13:09:33 -347.428604 0.008780 BFGS: 31 13:09:33 -347.428619 0.007229 BFGS: 32 13:09:33 -347.428634 0.006181 BFGS: 33 13:09:33 -347.428650 0.008480 BFGS: 34 13:09:34 -347.428674 0.009040 BFGS: 35 13:09:34 -347.428696 0.007839 BFGS: 36 13:09:34 -347.428709 0.004629 BFGS: 37 13:09:34 -347.428713 0.003889 BFGS: 38 13:09:34 -347.428715 0.003060 BFGS: 39 13:09:35 -347.428717 0.001819 BFGS: 40 13:09:36 -347.428718 0.001703 BFGS: 41 13:09:36 -347.428718 0.001435 BFGS: 42 13:09:37 -347.428718 0.000853 BFGS: 43 13:09:38 -347.428719 0.000510 BFGS: 44 13:09:38 -347.428719 0.000389 BFGS: 45 13:09:38 -347.428719 0.000485 BFGS: 46 13:09:39 -347.428719 0.000442 BFGS: 47 13:09:39 -347.428719 0.000343 BFGS: 48 13:09:40 -347.428719 0.000356 BFGS: 49 13:09:40 -347.428719 0.000272 BFGS: 50 13:09:41 -347.428719 0.000172 BFGS: 51 13:09:41 -347.428719 0.000096 BFGS: 52 13:09:41 -347.428719 0.000090 BFGS: 53 13:09:42 -347.428719 0.000078 BFGS: 54 13:09:42 -347.428719 0.000060 BFGS: 55 13:09:42 -347.428719 0.000053 BFGS: 56 13:09:43 -347.428719 0.000042 BFGS: 57 13:09:43 -347.428719 0.000027 BFGS: 58 13:09:43 -347.428719 0.000020 BFGS: 59 13:09:43 -347.428719 0.000015 BFGS: 60 13:09:43 -347.428719 0.000012 BFGS: 61 13:09:44 -347.428719 0.000012 BFGS: 62 13:09:44 -347.428719 0.000012 BFGS: 63 13:09:44 -347.428719 0.000013 BFGS: 64 13:09:44 -347.428719 0.000018 BFGS: 65 13:09:44 -347.428719 0.000020 BFGS: 66 13:09:44 -347.428719 0.000014 BFGS: 67 13:09:44 -347.428719 0.000008 BFGS: 68 13:09:45 -347.428719 0.000005 BFGS: 69 13:09:45 -347.428719 0.000004 BFGS: 70 13:09:45 -347.428719 0.000003 BFGS: 71 13:09:45 -347.428719 0.000005 BFGS: 72 13:09:45 -347.428719 0.000008 BFGS: 73 13:09:46 -347.428719 0.000011 BFGS: 74 13:09:46 -347.428719 0.000013 BFGS: 75 13:09:46 -347.428719 0.000012 BFGS: 76 13:09:46 -347.428719 0.000006 BFGS: 77 13:09:46 -347.428719 0.000002 BFGS: 78 13:09:47 -347.428719 0.000001 BFGS: 79 13:09:47 -347.428719 0.000000 BFGS: 80 13:09:47 -347.428719 0.000000 BFGS: 81 13:09:47 -347.428719 0.000000 BFGS: 82 13:09:48 -347.428719 0.000000 BFGS: 83 13:09:48 -347.428719 0.000000 BFGS: 84 13:09:48 -347.428719 0.000000 BFGS: 85 13:09:48 -347.428719 0.000000 BFGS: 86 13:09:48 -347.428719 0.000000 BFGS: 87 13:09:48 -347.428719 0.000000 BFGS: 88 13:09:48 -347.428719 0.000000 BFGS: 89 13:09:49 -347.428719 0.000000 BFGS: 90 13:09:49 -347.428719 0.000000 BFGS: 91 13:09:49 -347.428719 0.000000 BFGS: 92 13:09:49 -347.428719 0.000000 BFGS: 93 13:09:49 -347.428719 0.000000 BFGS: 94 13:09:50 -347.428719 0.000000 BFGS: 95 13:09:50 -347.428719 0.000000 Minimization converged after 95 steps. Maximum force component: 1.0139537209852275e-08 eV/Angstrom Maximum stress component: 6.536622598013547e-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 = [[5.05968871e-32 9.40657342e-32 2.77779634e-02] [7.12046664e-32 1.12878881e-31 1.01852037e-01] [0.00000000e+00 0.00000000e+00 2.50000186e-01] [2.01786672e-30 3.61212419e-30 9.53703889e-01] [3.51924921e-31 6.02020699e-31 3.61111297e-01] [1.74109340e-30 3.31111384e-30 8.05555741e-01] [1.00486019e-30 1.80606210e-30 4.72222408e-01] [1.74923973e-30 3.31111384e-30 6.94444630e-01] [1.06188451e-30 1.80606210e-30 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] [1.32276908e-31 1.50505175e-31 2.22222408e-01] [4.77991101e-31 9.03031048e-31 3.33333519e-01] [1.04503221e-31 1.88131468e-31 7.40742597e-02] [1.10241421e-30 2.10707245e-30 4.44444630e-01] [1.39935140e-30 2.70909314e-30 1.85615757e-07] [1.01901529e-30 1.95656727e-30 5.55555741e-01] [3.01212308e-31 3.01010349e-31 6.66666852e-01] [1.44619280e-30 2.70909314e-30 7.77777963e-01] [5.86131953e-31 6.02020699e-31 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([[3.026135526968177, 8.847396273856132e-18, 3.103643937184732e-18], [-1.5130677634840886, 2.6207102416490504, 2.305048706437775e-16], [6.912127034590284e-17, 5.919240382072224e-15, 66.71239140231845]]) forces = [[ 3.44231521e-27 2.94784675e-25 3.32235039e-09] [-5.17071334e-27 -4.42797059e-25 -4.99051378e-09] [ 3.03518595e-27 2.59919923e-25 2.92940960e-09] [ 2.05682952e-27 1.76137798e-25 1.98514893e-09] [ 1.33193179e-27 1.14060757e-25 1.28551392e-09] [ 5.63289983e-27 4.82514333e-25 5.43812906e-09] [-6.43671848e-27 -5.51212149e-25 -6.21239860e-09] [-9.39425013e-27 -8.04482100e-25 -9.06686015e-09] [ 8.81182353e-27 7.54605658e-25 8.50473114e-09] [-3.79048043e-27 -3.24600007e-25 -3.65838204e-09] [-1.05048641e-26 -8.99659011e-25 -1.01395372e-08] [-2.13354535e-27 -1.82638571e-25 -2.05842321e-09] [ 5.60572098e-27 4.79911528e-25 5.40882539e-09] [-6.46508746e-27 -5.53641543e-25 -6.23977892e-09] [-3.53149528e-27 -3.02559327e-25 -3.40995854e-09] [ 5.10152441e-27 4.36872024e-25 4.92373609e-09] [-5.63143883e-27 -4.82251555e-25 -5.43518297e-09] [ 6.36084118e-27 5.44714352e-25 6.13916562e-09] [ 6.84732307e-27 5.86374512e-25 6.60869359e-09] [-2.16617260e-27 -1.85501457e-25 -2.09068141e-09] [ 1.70286167e-27 1.45825555e-25 1.64351688e-09] [-7.51947396e-27 -6.43934547e-25 -7.25742000e-09] [ 8.56990338e-27 7.33888684e-25 8.27124191e-09] [-4.81654258e-28 -4.12467438e-26 -4.64868588e-10] [ 7.25404650e-27 6.21204511e-25 7.00124270e-09] [-1.69039598e-27 -1.44758048e-25 -1.63148561e-09] [-3.39220443e-27 -2.90493409e-25 -3.27398597e-09] [ 6.17554877e-27 5.28848325e-25 5.96034866e-09] [-3.98067798e-27 -3.40887685e-25 -3.84195120e-09] [-3.84778849e-27 -3.29507616e-25 -3.71369291e-09] [ 6.11021501e-28 5.23251833e-26 5.89727378e-10] [ 5.37765716e-27 4.60415221e-25 5.18909360e-09] [ 5.22058787e-27 4.46792765e-25 5.03557818e-09] [-8.10027366e-27 -6.93809333e-25 -7.81951481e-09] [ 8.09637170e-27 6.93337522e-25 7.81421283e-09] [-6.17575515e-28 -5.28864402e-26 -5.96052985e-10] [ 4.24022827e-27 3.63114426e-25 4.09245615e-09] [-6.98386917e-27 -5.98067718e-25 -6.74048106e-09] [-6.40085729e-28 -5.48141155e-26 -6.17778717e-10] [ 8.89662679e-27 7.61867835e-25 8.58657900e-09] [-4.80922153e-27 -4.11840497e-25 -4.64161998e-09] [-1.04038702e-26 -8.90941504e-25 -1.00412949e-08] [ 2.68047879e-27 2.29682032e-25 2.58860000e-09] [-5.08023536e-27 -4.35048924e-25 -4.90318897e-09] [ 4.68920586e-27 4.01562884e-25 4.52578686e-09] [ 1.01801746e-26 8.71785205e-25 9.82539516e-09] [-6.83032883e-27 -5.84919201e-25 -6.59229160e-09] [ 3.01368075e-27 2.58017998e-25 2.90798186e-09] [ 9.40433882e-28 8.05346051e-26 9.07659725e-10] [ 2.57274798e-27 2.20456441e-25 2.48462362e-09] [ 6.15835416e-27 5.27374258e-25 5.94373528e-09] [-5.56139520e-27 -4.76528657e-25 -5.37065237e-09] [-1.12805658e-27 -9.66017842e-26 -1.08874376e-09] [-8.30585183e-27 -7.11310892e-25 -8.01677658e-09]] stress = [-1.30963398e-12 -1.30963398e-12 6.53662260e-12 -1.53874461e-27 1.85859158e-27 -2.29465974e-28] energy per atom = -6.433865163222391 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0