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: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== 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 15:53:20 -343.734307 0.7690 BFGS: 1 15:53:20 -343.818792 0.3625 BFGS: 2 15:53:21 -343.832060 0.3473 BFGS: 3 15:53:21 -343.853301 0.3104 BFGS: 4 15:53:21 -343.859652 0.2990 BFGS: 5 15:53:21 -343.880548 0.2606 BFGS: 6 15:53:21 -343.900138 0.2270 BFGS: 7 15:53:21 -343.919969 0.2292 BFGS: 8 15:53:21 -343.938698 0.1937 BFGS: 9 15:53:21 -343.954754 0.1712 BFGS: 10 15:53:21 -343.967674 0.2093 BFGS: 11 15:53:22 -343.978603 0.2113 BFGS: 12 15:53:22 -343.989432 0.1641 BFGS: 13 15:53:22 -343.999406 0.1548 BFGS: 14 15:53:22 -344.005463 0.1001 BFGS: 15 15:53:22 -344.007686 0.0724 BFGS: 16 15:53:22 -344.008812 0.0707 BFGS: 17 15:53:22 -344.009638 0.0692 BFGS: 18 15:53:22 -344.010179 0.0677 BFGS: 19 15:53:22 -344.010534 0.0658 BFGS: 20 15:53:22 -344.010867 0.0630 BFGS: 21 15:53:22 -344.011238 0.0585 BFGS: 22 15:53:22 -344.011629 0.0526 BFGS: 23 15:53:22 -344.012045 0.0455 BFGS: 24 15:53:23 -344.012519 0.0385 BFGS: 25 15:53:23 -344.013021 0.0343 BFGS: 26 15:53:23 -344.013431 0.0430 BFGS: 27 15:53:23 -344.013686 0.0358 BFGS: 28 15:53:23 -344.013843 0.0203 BFGS: 29 15:53:23 -344.013956 0.0181 BFGS: 30 15:53:23 -344.014038 0.0167 BFGS: 31 15:53:23 -344.014095 0.0163 BFGS: 32 15:53:23 -344.014149 0.0152 BFGS: 33 15:53:23 -344.014207 0.0166 BFGS: 34 15:53:23 -344.014256 0.0115 BFGS: 35 15:53:23 -344.014280 0.0065 BFGS: 36 15:53:24 -344.014288 0.0045 BFGS: 37 15:53:24 -344.014292 0.0029 BFGS: 38 15:53:24 -344.014294 0.0019 BFGS: 39 15:53:24 -344.014295 0.0022 BFGS: 40 15:53:24 -344.014296 0.0024 BFGS: 41 15:53:24 -344.014297 0.0019 BFGS: 42 15:53:24 -344.014298 0.0015 BFGS: 43 15:53:24 -344.014298 0.0008 BFGS: 44 15:53:24 -344.014298 0.0005 BFGS: 45 15:53:24 -344.014298 0.0005 BFGS: 46 15:53:24 -344.014298 0.0006 BFGS: 47 15:53:24 -344.014298 0.0005 BFGS: 48 15:53:24 -344.014298 0.0005 BFGS: 49 15:53:24 -344.014299 0.0006 BFGS: 50 15:53:24 -344.014299 0.0008 BFGS: 51 15:53:24 -344.014299 0.0010 BFGS: 52 15:53:24 -344.014299 0.0008 BFGS: 53 15:53:24 -344.014299 0.0005 BFGS: 54 15:53:24 -344.014299 0.0003 BFGS: 55 15:53:24 -344.014299 0.0002 BFGS: 56 15:53:24 -344.014299 0.0003 BFGS: 57 15:53:24 -344.014299 0.0004 BFGS: 58 15:53:24 -344.014299 0.0004 BFGS: 59 15:53:25 -344.014299 0.0004 BFGS: 60 15:53:25 -344.014299 0.0005 BFGS: 61 15:53:25 -344.014299 0.0005 BFGS: 62 15:53:25 -344.014300 0.0006 BFGS: 63 15:53:25 -344.014300 0.0005 BFGS: 64 15:53:25 -344.014300 0.0003 BFGS: 65 15:53:25 -344.014300 0.0003 BFGS: 66 15:53:25 -344.014300 0.0002 BFGS: 67 15:53:25 -344.014300 0.0001 BFGS: 68 15:53:25 -344.014300 0.0000 BFGS: 69 15:53:25 -344.014300 0.0000 BFGS: 70 15:53:25 -344.014300 0.0000 BFGS: 71 15:53:25 -344.014300 0.0000 BFGS: 72 15:53:25 -344.014300 0.0000 BFGS: 73 15:53:25 -344.014300 0.0000 BFGS: 74 15:53:25 -344.014300 0.0000 BFGS: 75 15:53:25 -344.014300 0.0000 BFGS: 76 15:53:25 -344.014300 0.0000 BFGS: 77 15:53:25 -344.014300 0.0000 BFGS: 78 15:53:25 -344.014300 0.0000 BFGS: 79 15:53:25 -344.014300 0.0000 BFGS: 80 15:53:25 -344.014300 0.0000 BFGS: 81 15:53:26 -344.014300 0.0000 BFGS: 82 15:53:26 -344.014300 0.0000 BFGS: 83 15:53:26 -344.014300 0.0000 BFGS: 84 15:53:26 -344.014300 0.0000 BFGS: 85 15:53:26 -344.014300 0.0000 BFGS: 86 15:53:26 -344.014300 0.0000 BFGS: 87 15:53:26 -344.014300 0.0000 BFGS: 88 15:53:26 -344.014300 0.0000 BFGS: 89 15:53:26 -344.014300 0.0000 BFGS: 90 15:53:26 -344.014300 0.0000 BFGS: 91 15:53:26 -344.014300 0.0000 BFGS: 92 15:53:26 -344.014300 0.0000 BFGS: 93 15:53:26 -344.014300 0.0000 BFGS: 94 15:53:26 -344.014300 0.0000 BFGS: 95 15:53:26 -344.014300 0.0000 BFGS: 96 15:53:26 -344.014300 0.0000 BFGS: 97 15:53:26 -344.014300 0.0000 BFGS: 98 15:53:26 -344.014300 0.0000 BFGS: 99 15:53:26 -344.014300 0.0000 BFGS: 100 15:53:26 -344.014300 0.0000 BFGS: 101 15:53:26 -344.014300 0.0000 BFGS: 102 15:53:26 -344.014300 0.0000 BFGS: 103 15:53:26 -344.014300 0.0000 BFGS: 104 15:53:26 -344.014300 0.0000 BFGS: 105 15:53:26 -344.014300 0.0000 BFGS: 106 15:53:26 -344.014300 0.0000 BFGS: 107 15:53:26 -344.014300 0.0000 BFGS: 108 15:53:26 -344.014300 0.0000 BFGS: 109 15:53:26 -344.014300 0.0000 BFGS: 110 15:53:26 -344.014300 0.0000 BFGS: 111 15:53:26 -344.014300 0.0000 BFGS: 112 15:53:27 -344.014300 0.0000 BFGS: 113 15:53:27 -344.014300 0.0000 BFGS: 114 15:53:27 -344.014300 0.0000 BFGS: 115 15:53:27 -344.014300 0.0000 BFGS: 116 15:53:27 -344.014300 0.0000 BFGS: 117 15:53:27 -344.014300 0.0000 BFGS: 118 15:53:27 -344.014300 0.0000 BFGS: 119 15:53:27 -344.014300 0.0000 BFGS: 120 15:53:27 -344.014300 0.0000 BFGS: 121 15:53:27 -344.014300 0.0000 BFGS: 122 15:53:27 -344.014300 0.0000 BFGS: 123 15:53:27 -344.014300 0.0000 BFGS: 124 15:53:27 -344.014300 0.0000 BFGS: 125 15:53:27 -344.014300 0.0000 BFGS: 126 15:53:27 -344.014300 0.0000 BFGS: 127 15:53:27 -344.014300 0.0000 BFGS: 128 15:53:27 -344.014300 0.0000 BFGS: 129 15:53:27 -344.014300 0.0000 BFGS: 130 15:53:27 -344.014300 0.0000 BFGS: 131 15:53:27 -344.014300 0.0000 BFGS: 132 15:53:27 -344.014300 0.0000 BFGS: 133 15:53:27 -344.014300 0.0000 BFGS: 134 15:53:27 -344.014300 0.0000 BFGS: 135 15:53:27 -344.014300 0.0000 BFGS: 136 15:53:27 -344.014300 0.0000 BFGS: 137 15:53:27 -344.014300 0.0000 BFGS: 138 15:53:27 -344.014300 0.0000 BFGS: 139 15:53:27 -344.014300 0.0000 BFGS: 140 15:53:27 -344.014300 0.0000 BFGS: 141 15:53:27 -344.014300 0.0000 BFGS: 142 15:53:27 -344.014300 0.0000 Minimization converged after 142 steps. Maximum force component: 9.845398440955222e-09 eV/Angstrom Maximum stress component: 1.4791737838248605e-11 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 = [[1.59291347e-34 0.00000000e+00 2.76298423e-02] [7.86953603e-33 8.70384107e-33 1.01905174e-01] [0.00000000e+00 0.00000000e+00 2.50119358e-01] [0.00000000e+00 0.00000000e+00 9.53377299e-01] [0.00000000e+00 0.00000000e+00 3.61155877e-01] [2.44317502e-32 4.64204857e-33 8.05298173e-01] [3.87581574e-33 2.78522914e-32 4.72190928e-01] [5.27393162e-32 3.71363886e-32 6.94261030e-01] [0.00000000e+00 0.00000000e+00 5.83225979e-01] [6.66666667e-01 3.33333333e-01 6.57055756e-01] [6.66666667e-01 3.33333333e-01 5.09261858e-01] [6.66666667e-01 3.33333333e-01 7.31331961e-01] [6.66666667e-01 3.33333333e-01 4.34985654e-01] [6.66666667e-01 3.33333333e-01 8.79546161e-01] [6.66666667e-01 3.33333333e-01 1.38663898e-01] [6.66666667e-01 3.33333333e-01 9.90584772e-01] [6.66666667e-01 3.33333333e-01 2.87191771e-01] [6.66666667e-01 3.33333333e-01 2.12916441e-01] [3.33333333e-01 6.66666667e-01 7.68090701e-01] [3.33333333e-01 6.66666667e-01 6.48327593e-02] [3.33333333e-01 6.66666667e-01 1.75871370e-01] [3.33333333e-01 6.66666667e-01 3.23950603e-01] [3.33333333e-01 6.66666667e-01 3.98226807e-01] [3.33333333e-01 6.66666667e-01 5.46020705e-01] [3.33333333e-01 6.66666667e-01 6.20296909e-01] [3.33333333e-01 6.66666667e-01 8.42343244e-01] [3.33333333e-01 6.66666667e-01 9.16618575e-01] [0.00000000e+00 1.16051214e-32 2.22501625e-01] [2.39318241e-33 0.00000000e+00 3.33538182e-01] [0.00000000e+00 1.16051214e-33 7.43561999e-02] [2.16554514e-32 2.32102429e-32 4.44573233e-01] [0.00000000e+00 0.00000000e+00 1.04106912e-04] [0.00000000e+00 2.32102429e-33 5.55608284e-01] [3.70917370e-33 0.00000000e+00 6.66643335e-01] [4.33109028e-33 4.64204857e-33 7.77679700e-01] [6.50779832e-33 3.71363886e-32 9.25906118e-01] [6.66666667e-01 3.33333333e-01 9.62966299e-01] [6.66666667e-01 3.33333333e-01 7.03783208e-01] [6.66666667e-01 3.33333333e-01 2.59642798e-01] [6.66666667e-01 3.33333333e-01 4.07514377e-01] [6.66666667e-01 3.33333333e-01 8.51928428e-01] [6.66666667e-01 3.33333333e-01 4.81713105e-01] [6.66666667e-01 3.33333333e-01 6.29584480e-01] [6.66666667e-01 3.33333333e-01 1.11192716e-01] [6.66666667e-01 3.33333333e-01 1.85390705e-01] [3.33333333e-01 6.66666667e-01 5.92748157e-01] [3.33333333e-01 6.66666667e-01 5.18549428e-01] [3.33333333e-01 6.66666667e-01 7.40619517e-01] [3.33333333e-01 6.66666667e-01 3.72150261e-02] [3.33333333e-01 6.66666667e-01 8.14817508e-01] [3.33333333e-01 6.66666667e-01 3.70678054e-01] [3.33333333e-01 6.66666667e-01 8.89069601e-01] [3.33333333e-01 6.66666667e-01 1.48252897e-01] [3.33333333e-01 6.66666667e-01 2.96479328e-01]] cellpar = Cell([[3.0660564577841765, 1.6988459648097736e-18, 2.905784811248707e-18], [-1.5330282288920882, 2.6552827818784275, 1.957635640588089e-18], [6.490138017885318e-17, 8.785030416472515e-17, 68.6658050628923]]) forces = [[ 8.45197777e-27 1.14548868e-26 8.94903529e-09] [-7.82014793e-27 -1.05781695e-26 -8.27032198e-09] [ 5.34329961e-27 7.22909449e-27 5.65151692e-09] [-4.00212009e-27 -5.41009906e-27 -4.23084001e-09] [-7.72136816e-28 -1.04516197e-27 -8.16922474e-10] [ 4.56434905e-27 6.16397230e-27 4.82226753e-09] [ 3.36658636e-27 4.56415882e-27 3.56526786e-09] [-1.58598197e-27 -2.13962210e-27 -1.67456049e-09] [ 2.36465707e-27 3.21510860e-27 2.50863641e-09] [ 1.30485076e-27 1.76624189e-27 1.38053502e-09] [ 9.07490567e-27 1.22837638e-26 9.60127045e-09] [ 2.29176867e-27 3.11644709e-27 2.43152032e-09] [ 2.77982301e-27 3.76275969e-27 2.94105895e-09] [-9.30887490e-27 -1.25933057e-26 -9.84539844e-09] [-7.62231902e-27 -1.03247052e-26 -8.06784251e-09] [ 2.42393214e-27 3.28818503e-27 2.56793758e-09] [ 4.12982216e-27 5.59727240e-27 4.37277303e-09] [-1.07816476e-27 -1.46655853e-27 -1.14411269e-09] [ 5.62214638e-27 7.59580345e-27 5.94141947e-09] [-4.45873126e-28 -6.03532462e-28 -4.71734762e-10] [-8.57613617e-27 -1.16014729e-26 -9.07015923e-09] [ 1.55636234e-27 2.10668717e-27 1.64663483e-09] [-2.04520891e-28 -2.80417890e-28 -2.18089546e-10] [ 8.34102492e-27 1.12903851e-26 8.82482298e-09] [ 4.19088895e-28 5.67277410e-28 4.43396986e-10] [-5.62148584e-27 -7.60922557e-27 -5.94754457e-09] [-8.84931897e-27 -1.19640941e-26 -9.35577527e-09] [ 2.06040255e-27 2.79611252e-27 2.18332247e-09] [ 6.79256310e-28 9.19439205e-28 7.18654691e-10] [-4.91897578e-27 -6.64399393e-27 -5.19746340e-09] [ 2.75497721e-27 3.72912849e-27 2.91477203e-09] [ 5.87338002e-27 7.95018872e-27 6.21404916e-09] [ 5.91576070e-27 8.00755508e-27 6.25888802e-09] [-8.66851135e-29 -1.24494807e-28 -9.51250190e-11] [ 6.40435362e-27 8.65459671e-27 6.76899647e-09] [-8.06540991e-27 -1.09173135e-26 -8.53322168e-09] [-1.77344810e-27 -2.40053378e-27 -1.87631205e-09] [-1.83390355e-28 -2.48236608e-28 -1.94027405e-10] [ 4.81712197e-27 6.51328304e-27 5.09311382e-09] [ 3.08490407e-29 4.89152749e-29 3.60503294e-11] [-8.41744567e-27 -1.13938280e-26 -8.90567631e-09] [ 6.06079863e-27 8.19671986e-27 6.40892650e-09] [-3.20659505e-28 -4.41201808e-28 -3.42670448e-10] [-9.25255129e-27 -1.25170662e-26 -9.78580794e-09] [-6.03850352e-27 -8.17369937e-27 -6.38875020e-09] [ 7.46024436e-28 1.00981633e-27 7.89295518e-10] [ 8.17496832e-27 1.10584533e-26 8.64572275e-09] [ 3.30988098e-27 4.48024449e-27 3.50186147e-09] [ 5.19517110e-27 7.04648349e-27 5.50332657e-09] [-1.53790007e-27 -2.09601293e-27 -1.63392566e-09] [-1.08862185e-27 -1.47355512e-27 -1.15176435e-09] [-9.24522377e-27 -1.25214639e-26 -9.78487935e-09] [-8.53613393e-27 -1.15544841e-26 -9.03124875e-09] [ 1.27514050e-27 1.72602618e-27 1.34910150e-09]] stress = [-6.11529985e-12 -6.11529985e-12 1.47917378e-11 -2.70923612e-27 4.66494026e-27 1.77215554e-27] energy per atom = -6.370635178570705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0