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_2005_SiC__MO_903987585848_005 ==== 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 12:10:13 -342.241263 0.244515 BFGS: 1 12:10:13 -342.247885 0.223628 BFGS: 2 12:10:13 -342.251706 0.207392 BFGS: 3 12:10:13 -342.255261 0.195831 BFGS: 4 12:10:13 -342.262898 0.181657 BFGS: 5 12:10:13 -342.273304 0.208132 BFGS: 6 12:10:13 -342.285345 0.173911 BFGS: 7 12:10:13 -342.297232 0.137863 BFGS: 8 12:10:13 -342.307688 0.126040 BFGS: 9 12:10:13 -342.313896 0.075556 BFGS: 10 12:10:13 -342.314780 0.040917 BFGS: 11 12:10:13 -342.315147 0.021037 BFGS: 12 12:10:13 -342.315215 0.016250 BFGS: 13 12:10:13 -342.315277 0.010397 BFGS: 14 12:10:13 -342.315296 0.007661 BFGS: 15 12:10:13 -342.315309 0.007124 BFGS: 16 12:10:13 -342.315317 0.006873 BFGS: 17 12:10:13 -342.315323 0.006747 BFGS: 18 12:10:13 -342.315328 0.006623 BFGS: 19 12:10:13 -342.315334 0.006329 BFGS: 20 12:10:13 -342.315343 0.006203 BFGS: 21 12:10:13 -342.315355 0.007971 BFGS: 22 12:10:13 -342.315368 0.008843 BFGS: 23 12:10:13 -342.315380 0.006769 BFGS: 24 12:10:13 -342.315388 0.004145 BFGS: 25 12:10:14 -342.315394 0.004314 BFGS: 26 12:10:14 -342.315398 0.003270 BFGS: 27 12:10:14 -342.315400 0.002197 BFGS: 28 12:10:14 -342.315401 0.001829 BFGS: 29 12:10:14 -342.315402 0.001078 BFGS: 30 12:10:14 -342.315402 0.000726 BFGS: 31 12:10:14 -342.315402 0.000717 BFGS: 32 12:10:14 -342.315402 0.000709 BFGS: 33 12:10:14 -342.315403 0.000621 BFGS: 34 12:10:14 -342.315403 0.000572 BFGS: 35 12:10:14 -342.315403 0.000399 BFGS: 36 12:10:14 -342.315403 0.000250 BFGS: 37 12:10:14 -342.315403 0.000179 BFGS: 38 12:10:14 -342.315403 0.000129 BFGS: 39 12:10:14 -342.315403 0.000103 BFGS: 40 12:10:14 -342.315403 0.000128 BFGS: 41 12:10:14 -342.315403 0.000104 BFGS: 42 12:10:14 -342.315403 0.000057 BFGS: 43 12:10:14 -342.315403 0.000052 BFGS: 44 12:10:14 -342.315403 0.000037 BFGS: 45 12:10:14 -342.315403 0.000019 BFGS: 46 12:10:14 -342.315403 0.000010 BFGS: 47 12:10:14 -342.315403 0.000007 BFGS: 48 12:10:14 -342.315403 0.000006 BFGS: 49 12:10:14 -342.315403 0.000008 BFGS: 50 12:10:14 -342.315403 0.000012 BFGS: 51 12:10:14 -342.315403 0.000018 BFGS: 52 12:10:14 -342.315403 0.000024 BFGS: 53 12:10:14 -342.315403 0.000021 BFGS: 54 12:10:14 -342.315403 0.000011 BFGS: 55 12:10:14 -342.315403 0.000003 BFGS: 56 12:10:14 -342.315403 0.000002 BFGS: 57 12:10:14 -342.315403 0.000002 BFGS: 58 12:10:14 -342.315403 0.000003 BFGS: 59 12:10:14 -342.315403 0.000004 BFGS: 60 12:10:14 -342.315403 0.000004 BFGS: 61 12:10:14 -342.315403 0.000003 BFGS: 62 12:10:14 -342.315403 0.000001 BFGS: 63 12:10:14 -342.315403 0.000001 BFGS: 64 12:10:14 -342.315403 0.000001 BFGS: 65 12:10:14 -342.315403 0.000000 BFGS: 66 12:10:14 -342.315403 0.000000 BFGS: 67 12:10:14 -342.315403 0.000000 BFGS: 68 12:10:14 -342.315403 0.000000 BFGS: 69 12:10:14 -342.315403 0.000000 BFGS: 70 12:10:14 -342.315403 0.000000 BFGS: 71 12:10:14 -342.315403 0.000000 BFGS: 72 12:10:14 -342.315403 0.000000 BFGS: 73 12:10:14 -342.315403 0.000000 BFGS: 74 12:10:14 -342.315403 0.000000 BFGS: 75 12:10:14 -342.315403 0.000000 BFGS: 76 12:10:14 -342.315403 0.000000 BFGS: 77 12:10:14 -342.315403 0.000000 BFGS: 78 12:10:14 -342.315403 0.000000 BFGS: 79 12:10:14 -342.315403 0.000000 BFGS: 80 12:10:14 -342.315403 0.000000 BFGS: 81 12:10:14 -342.315403 0.000000 BFGS: 82 12:10:14 -342.315403 0.000000 BFGS: 83 12:10:14 -342.315403 0.000000 BFGS: 84 12:10:14 -342.315403 0.000000 BFGS: 85 12:10:14 -342.315403 0.000000 BFGS: 86 12:10:14 -342.315403 0.000000 BFGS: 87 12:10:14 -342.315403 0.000000 BFGS: 88 12:10:14 -342.315403 0.000000 BFGS: 89 12:10:14 -342.315403 0.000000 Minimization converged after 89 steps. Maximum force component: 1.0041564690865812e-08 eV/Angstrom Maximum stress component: 8.000231430485923e-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] [1.20681934e-35 1.12382024e-35 1.01852037e-01] [0.00000000e+00 7.89283233e-36 2.50000186e-01] [0.00000000e+00 7.38308411e-36 9.53703889e-01] [7.85464622e-36 0.00000000e+00 3.61111297e-01] [0.00000000e+00 9.03563324e-36 8.05555741e-01] [1.91452472e-36 0.00000000e+00 4.72222408e-01] [1.01050375e-36 0.00000000e+00 6.94444630e-01] [4.84691306e-37 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 1.32766003e-36 2.22222408e-01] [5.11923581e-37 0.00000000e+00 3.33333519e-01] [8.92616135e-38 0.00000000e+00 7.40742597e-02] [0.00000000e+00 9.47983926e-37 4.44444630e-01] [0.00000000e+00 2.23481682e-37 1.85637377e-07] [0.00000000e+00 2.24556155e-36 5.55555741e-01] [0.00000000e+00 8.69957479e-37 6.66666852e-01] [0.00000000e+00 1.26867677e-36 7.77777963e-01] [1.61067942e-37 1.47629626e-37 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([[3.0825103790366324, -3.6145672530969313e-19, -1.4110582826778387e-31], [-1.5412551895183162, 2.6695322956749186, -2.822116566258101e-31], [-3.1107745761908603e-30, -8.980032588225912e-30, 67.95519799907339]]) forces = [[ 6.67703181e-41 1.92749303e-40 -1.45860463e-09] [-8.10557310e-31 7.01963220e-31 7.95482480e-09] [-1.26649580e-32 -1.95684690e-40 1.48081777e-09] [ 6.07917982e-31 -7.01963221e-31 -2.01233669e-10] [-5.76389264e-41 -1.66389246e-40 1.25912841e-09] [ 3.10493782e-40 8.96318333e-40 -6.78276935e-09] [-1.01319664e-31 -7.11609163e-40 5.38500736e-09] [-2.59774569e-40 -7.49904577e-40 5.67480279e-09] [ 3.12095545e-40 9.00942224e-40 -6.81776002e-09] [-1.87017268e-40 -5.39872343e-40 4.08541190e-09] [-3.34942762e-40 -9.66896459e-40 7.31685990e-09] [-1.95591137e-40 -5.64622970e-40 4.27270896e-09] [-1.51979495e-31 1.75490806e-31 -4.94374369e-09] [-4.12628383e-40 -1.19115553e-39 9.01391045e-09] [-1.30559487e-40 -3.76892770e-40 2.85208573e-09] [ 2.44709169e-40 7.06414515e-40 -5.34569755e-09] [-1.48458414e-40 -4.28562522e-40 3.24308969e-09] [ 8.10557310e-31 -7.01963220e-31 -1.00415647e-08] [ 2.31098735e-40 6.67124577e-40 -5.04837619e-09] [ 2.02902610e-41 5.85729375e-41 -4.43242887e-10] [ 1.03846524e-40 2.99779089e-40 -2.26853825e-09] [-2.67555852e-40 -7.72367206e-40 5.84478574e-09] [ 3.38377488e-40 9.76811657e-40 -7.39189184e-09] [-8.51177157e-41 -2.45713677e-40 1.85940546e-09] [ 2.50244483e-40 7.22393591e-40 -5.46661708e-09] [ 1.81646626e-40 5.24368636e-40 -3.96808966e-09] [-1.76252881e-40 -5.08798236e-40 3.85026274e-09] [ 2.60287470e-40 7.51385194e-40 -5.68600717e-09] [-2.08961735e-40 -6.03220564e-40 4.56479110e-09] [-1.04261299e-40 -3.00976442e-40 2.27759905e-09] [-1.41849023e-41 -4.09482855e-41 3.09870685e-10] [ 1.81939399e-40 5.25213799e-40 -3.97448532e-09] [ 1.41684991e-40 4.09009335e-40 -3.09512355e-09] [-2.37629812e-40 -6.85978172e-40 5.19104826e-09] [ 2.96044289e-40 8.54606239e-40 -6.46711865e-09] [-1.22074915e-40 -3.52399920e-40 2.66673936e-09] [ 4.05278655e-31 -3.50981610e-31 -4.62548480e-09] [-8.10557310e-31 7.01963220e-31 5.30766509e-09] [ 8.10557309e-31 -7.01963222e-31 3.42252848e-09] [ 3.76266910e-40 1.08618900e-39 -8.21959026e-09] [-1.98914983e-40 -5.74218089e-40 4.34531874e-09] [-8.10557310e-31 7.01963220e-31 6.68495229e-09] [ 1.13743097e-41 3.28348034e-41 -2.48472992e-10] [-3.66179103e-40 -1.05706801e-39 7.99922104e-09] [ 3.21077273e-40 9.26870240e-40 -7.01396682e-09] [ 3.98992254e-40 1.15179141e-39 -8.71602779e-09] [-2.58267576e-40 -7.45554264e-40 5.64188238e-09] [ 2.08660444e-41 6.02350811e-41 -4.55820937e-10] [ 4.45097511e-41 1.28488582e-40 -9.72320197e-10] [ 3.78671081e-40 1.09312924e-39 -8.27210961e-09] [ 1.90689641e-40 5.50473572e-40 -4.16563528e-09] [-2.75935600e-40 -7.96557456e-40 6.02784223e-09] [ 3.30638681e-41 9.54471645e-41 -7.22283677e-10] [-1.95925977e-40 -5.65589571e-40 4.28002359e-09]] stress = [ 6.54159637e-12 6.54159637e-12 -8.00023143e-12 -3.31571368e-37 -1.14859691e-37 7.66552613e-28] energy per atom = -6.339174124297534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0