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_Tersoff_1994_SiC__MO_794973922560_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 13:09:27 -345.642753 0.987411 BFGS: 1 13:09:28 -345.685554 0.959696 BFGS: 2 13:09:28 -345.810574 0.895641 BFGS: 3 13:09:28 -345.923341 0.870259 BFGS: 4 13:09:28 -346.032107 0.841566 BFGS: 5 13:09:28 -346.138723 0.810676 BFGS: 6 13:09:29 -346.243454 0.778236 BFGS: 7 13:09:29 -346.346070 0.744606 BFGS: 8 13:09:29 -346.446171 0.717878 BFGS: 9 13:09:29 -346.543303 0.719816 BFGS: 10 13:09:29 -346.637013 0.711335 BFGS: 11 13:09:29 -346.726871 0.694446 BFGS: 12 13:09:29 -346.812482 0.670715 BFGS: 13 13:09:29 -346.893496 0.641369 BFGS: 14 13:09:30 -346.969603 0.607376 BFGS: 15 13:09:30 -347.040529 0.569499 BFGS: 16 13:09:30 -347.106039 0.528342 BFGS: 17 13:09:30 -347.165924 0.484384 BFGS: 18 13:09:30 -347.220002 0.438002 BFGS: 19 13:09:30 -347.268112 0.389495 BFGS: 20 13:09:30 -347.310107 0.339088 BFGS: 21 13:09:30 -347.345858 0.286931 BFGS: 22 13:09:30 -347.375241 0.233111 BFGS: 23 13:09:31 -347.398143 0.177653 BFGS: 24 13:09:31 -347.414453 0.120494 BFGS: 25 13:09:31 -347.424064 0.061385 BFGS: 26 13:09:31 -347.426893 0.008922 BFGS: 27 13:09:31 -347.426903 0.009090 BFGS: 28 13:09:31 -347.426930 0.010696 BFGS: 29 13:09:31 -347.426935 0.010589 BFGS: 30 13:09:31 -347.426963 0.008779 BFGS: 31 13:09:32 -347.426978 0.007230 BFGS: 32 13:09:32 -347.426994 0.006175 BFGS: 33 13:09:32 -347.427009 0.008475 BFGS: 34 13:09:32 -347.427034 0.009047 BFGS: 35 13:09:32 -347.427056 0.007851 BFGS: 36 13:09:32 -347.427069 0.004627 BFGS: 37 13:09:32 -347.427073 0.003893 BFGS: 38 13:09:32 -347.427075 0.003063 BFGS: 39 13:09:32 -347.427077 0.001823 BFGS: 40 13:09:32 -347.427078 0.001703 BFGS: 41 13:09:32 -347.427078 0.001437 BFGS: 42 13:09:32 -347.427078 0.000855 BFGS: 43 13:09:33 -347.427078 0.000511 BFGS: 44 13:09:33 -347.427078 0.000389 BFGS: 45 13:09:33 -347.427078 0.000485 BFGS: 46 13:09:33 -347.427078 0.000443 BFGS: 47 13:09:33 -347.427078 0.000343 BFGS: 48 13:09:33 -347.427078 0.000356 BFGS: 49 13:09:33 -347.427079 0.000273 BFGS: 50 13:09:33 -347.427079 0.000173 BFGS: 51 13:09:34 -347.427079 0.000096 BFGS: 52 13:09:34 -347.427079 0.000091 BFGS: 53 13:09:34 -347.427079 0.000078 BFGS: 54 13:09:34 -347.427079 0.000060 BFGS: 55 13:09:34 -347.427079 0.000053 BFGS: 56 13:09:34 -347.427079 0.000042 BFGS: 57 13:09:35 -347.427079 0.000027 BFGS: 58 13:09:35 -347.427079 0.000020 BFGS: 59 13:09:35 -347.427079 0.000015 BFGS: 60 13:09:35 -347.427079 0.000012 BFGS: 61 13:09:35 -347.427079 0.000012 BFGS: 62 13:09:36 -347.427079 0.000012 BFGS: 63 13:09:36 -347.427079 0.000013 BFGS: 64 13:09:36 -347.427079 0.000018 BFGS: 65 13:09:36 -347.427079 0.000020 BFGS: 66 13:09:36 -347.427079 0.000014 BFGS: 67 13:09:36 -347.427079 0.000008 BFGS: 68 13:09:36 -347.427079 0.000005 BFGS: 69 13:09:36 -347.427079 0.000004 BFGS: 70 13:09:36 -347.427079 0.000003 BFGS: 71 13:09:36 -347.427079 0.000005 BFGS: 72 13:09:37 -347.427079 0.000008 BFGS: 73 13:09:37 -347.427079 0.000011 BFGS: 74 13:09:37 -347.427079 0.000013 BFGS: 75 13:09:37 -347.427079 0.000012 BFGS: 76 13:09:37 -347.427079 0.000006 BFGS: 77 13:09:37 -347.427079 0.000002 BFGS: 78 13:09:38 -347.427079 0.000001 BFGS: 79 13:09:38 -347.427079 0.000000 BFGS: 80 13:09:38 -347.427079 0.000000 BFGS: 81 13:09:38 -347.427079 0.000000 BFGS: 82 13:09:38 -347.427079 0.000000 BFGS: 83 13:09:38 -347.427079 0.000000 BFGS: 84 13:09:38 -347.427079 0.000000 BFGS: 85 13:09:38 -347.427079 0.000000 BFGS: 86 13:09:38 -347.427079 0.000000 BFGS: 87 13:09:39 -347.427079 0.000000 BFGS: 88 13:09:39 -347.427079 0.000000 BFGS: 89 13:09:39 -347.427079 0.000000 BFGS: 90 13:09:39 -347.427079 0.000000 BFGS: 91 13:09:40 -347.427079 0.000000 BFGS: 92 13:09:40 -347.427079 0.000000 BFGS: 93 13:09:41 -347.427079 0.000000 BFGS: 94 13:09:41 -347.427079 0.000000 BFGS: 95 13:09:42 -347.427079 0.000000 Minimization converged after 95 steps. Maximum force component: 1.0146377044106812e-08 eV/Angstrom Maximum stress component: 6.513195794703651e-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 = [[2.13336751e-32 7.52527445e-32 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] [0.00000000e+00 1.20404391e-30 3.61111297e-01] [0.00000000e+00 0.00000000e+00 8.05555741e-01] [3.81666626e-31 1.80606587e-30 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] [3.81666626e-31 1.80606587e-30 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 1.85615754e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [0.00000000e+00 0.00000000e+00 6.66666852e-01] [0.00000000e+00 3.61213173e-30 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([[3.0261292072782853, 3.648745596762696e-18, 2.0021650372602094e-16], [-1.5130646036391426, 2.620704768637061, 7.879991037175087e-16], [4.420296695602553e-15, 2.2637689349923177e-14, 66.71225208217807]]) forces = [[ 2.20236366e-25 1.12789769e-24 3.32386375e-09] [-3.30765242e-25 -1.69394982e-24 -4.99199392e-09] [ 1.94369071e-25 9.95423373e-25 2.93346790e-09] [ 1.31483432e-25 6.73366812e-25 1.98438170e-09] [ 8.50681220e-26 4.35659833e-25 1.28386993e-09] [ 3.60647294e-25 1.84698493e-24 5.44298151e-09] [-4.12091491e-25 -2.11044638e-24 -6.21939053e-09] [-6.01202661e-25 -3.07894243e-24 -9.07350484e-09] [ 5.64004642e-25 2.88844002e-24 8.51210279e-09] [-2.42764982e-25 -1.24327361e-24 -3.66387140e-09] [-6.72290254e-25 -3.44300371e-24 -1.01463770e-08] [-1.36640911e-25 -6.99779838e-25 -2.06221970e-09] [ 3.58878116e-25 1.83792443e-24 5.41628062e-09] [-4.13606812e-25 -2.11820680e-24 -6.24226015e-09] [-2.26047065e-25 -1.15765605e-24 -3.41156031e-09] [ 3.26530443e-25 1.67226212e-24 4.92808125e-09] [-3.60625913e-25 -1.84689450e-24 -5.44270687e-09] [ 4.07189851e-25 2.08534358e-24 6.14541372e-09] [ 4.38226196e-25 2.24429019e-24 6.61382221e-09] [-1.38742397e-25 -7.10542187e-25 -2.09393586e-09] [ 1.08755262e-25 5.56968911e-25 1.64136232e-09] [-4.81178046e-25 -2.46425973e-24 -7.26206255e-09] [ 5.48536027e-25 2.80922052e-24 8.27864649e-09] [-3.09260921e-26 -1.58381962e-25 -4.66744518e-10] [ 4.64327509e-25 2.37796298e-24 7.00774992e-09] [-1.08456466e-25 -5.55438686e-25 -1.63685282e-09] [-2.16980213e-25 -1.11124099e-24 -3.27476909e-09] [ 3.95497058e-25 2.02546122e-24 5.96894309e-09] [-2.54733575e-25 -1.30456843e-24 -3.84450448e-09] [-2.46142684e-25 -1.26057186e-24 -3.71484855e-09] [ 3.91190357e-26 2.00340529e-25 5.90394525e-10] [ 3.44167310e-25 1.76258114e-24 5.19424935e-09] [ 3.33853641e-25 1.70976646e-24 5.03860483e-09] [-5.18612635e-25 -2.65597369e-24 -7.82703498e-09] [ 5.18432711e-25 2.65505224e-24 7.82431951e-09] [-3.97235846e-26 -2.03421627e-25 -5.99482505e-10] [ 2.71316674e-25 1.38949980e-24 4.09479138e-09] [-4.46952486e-25 -2.28898018e-24 -6.74552161e-09] [-4.10119201e-26 -2.10034568e-25 -6.18962423e-10] [ 5.69711674e-25 2.91766748e-24 8.59823479e-09] [-3.07992575e-25 -1.57732404e-24 -4.64830298e-09] [-6.65865874e-25 -3.41010250e-24 -1.00494186e-08] [ 1.71593954e-25 8.78785045e-25 2.58973999e-09] [-3.24975307e-25 -1.66429780e-24 -4.90461073e-09] [ 2.99983662e-25 1.53630795e-24 4.52743040e-09] [ 6.51746588e-25 3.33779332e-24 9.83632677e-09] [-4.37159973e-25 -2.23882973e-24 -6.59773050e-09] [ 1.92805970e-25 9.87418254e-25 2.90987717e-09] [ 6.00606678e-26 3.07589023e-25 9.06451011e-10] [ 1.64796729e-25 8.43974378e-25 2.48715452e-09] [ 3.93946353e-25 2.01751958e-24 5.94553945e-09] [-3.55801850e-25 -1.82216994e-24 -5.36985283e-09] [-7.22839542e-26 -3.70188205e-25 -1.09092799e-09] [-5.31704905e-25 -2.72302320e-24 -8.02462688e-09]] stress = [-1.33145149e-12 -1.33145149e-12 6.51319579e-12 -8.19121625e-26 1.38492878e-25 -1.26084429e-28] energy per atom = -6.43383478753405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0