element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 12:18:35 -347.264295 0.497170 BFGS: 1 12:18:35 -347.275404 0.294189 BFGS: 2 12:18:35 -347.288039 0.210530 BFGS: 3 12:18:35 -347.290106 0.215592 BFGS: 4 12:18:35 -347.298820 0.216900 BFGS: 5 12:18:35 -347.306298 0.196490 BFGS: 6 12:18:35 -347.318493 0.204644 BFGS: 7 12:18:35 -347.329630 0.242041 BFGS: 8 12:18:35 -347.338961 0.154079 BFGS: 9 12:18:35 -347.345165 0.117245 BFGS: 10 12:18:35 -347.348922 0.120036 BFGS: 11 12:18:35 -347.352331 0.100370 BFGS: 12 12:18:35 -347.353703 0.046940 BFGS: 13 12:18:35 -347.354158 0.027214 BFGS: 14 12:18:35 -347.354323 0.024986 BFGS: 15 12:18:35 -347.354427 0.015079 BFGS: 16 12:18:36 -347.354507 0.015080 BFGS: 17 12:18:36 -347.354609 0.025381 BFGS: 18 12:18:36 -347.354755 0.026307 BFGS: 19 12:18:36 -347.354871 0.015513 BFGS: 20 12:18:36 -347.354911 0.006895 BFGS: 21 12:18:36 -347.354917 0.006596 BFGS: 22 12:18:36 -347.354919 0.006405 BFGS: 23 12:18:36 -347.354923 0.006033 BFGS: 24 12:18:36 -347.354936 0.004948 BFGS: 25 12:18:36 -347.354958 0.007173 BFGS: 26 12:18:36 -347.354984 0.006822 BFGS: 27 12:18:36 -347.354997 0.003144 BFGS: 28 12:18:36 -347.355000 0.000615 BFGS: 29 12:18:36 -347.355000 0.000151 BFGS: 30 12:18:36 -347.355000 0.000115 BFGS: 31 12:18:36 -347.355000 0.000064 BFGS: 32 12:18:36 -347.355000 0.000043 BFGS: 33 12:18:36 -347.355000 0.000013 BFGS: 34 12:18:37 -347.355000 0.000007 BFGS: 35 12:18:37 -347.355000 0.000004 BFGS: 36 12:18:37 -347.355000 0.000001 BFGS: 37 12:18:37 -347.355000 0.000000 BFGS: 38 12:18:37 -347.355000 0.000000 BFGS: 39 12:18:37 -347.355000 0.000000 BFGS: 40 12:18:37 -347.355000 0.000000 BFGS: 41 12:18:37 -347.355000 0.000000 BFGS: 42 12:18:37 -347.355000 0.000000 BFGS: 43 12:18:37 -347.355000 0.000000 BFGS: 44 12:18:37 -347.355000 0.000000 BFGS: 45 12:18:37 -347.355000 0.000000 BFGS: 46 12:18:37 -347.355000 0.000000 BFGS: 47 12:18:37 -347.355000 0.000000 BFGS: 48 12:18:37 -347.355000 0.000000 BFGS: 49 12:18:37 -347.355000 0.000000 BFGS: 50 12:18:37 -347.355000 0.000000 BFGS: 51 12:18:37 -347.355000 0.000000 BFGS: 52 12:18:37 -347.355000 0.000000 BFGS: 53 12:18:37 -347.355000 0.000000 BFGS: 54 12:18:37 -347.355000 0.000000 BFGS: 55 12:18:38 -347.355000 0.000000 BFGS: 56 12:18:38 -347.355000 0.000000 BFGS: 57 12:18:38 -347.355000 0.000000 BFGS: 58 12:18:38 -347.355000 0.000000 BFGS: 59 12:18:38 -347.355000 0.000000 BFGS: 60 12:18:38 -347.355000 0.000000 BFGS: 61 12:18:38 -347.355000 0.000000 BFGS: 62 12:18:38 -347.355000 0.000000 BFGS: 63 12:18:38 -347.355000 0.000000 BFGS: 64 12:18:38 -347.355000 0.000000 BFGS: 65 12:18:38 -347.355000 0.000000 BFGS: 66 12:18:38 -347.355000 0.000000 BFGS: 67 12:18:38 -347.355000 0.000000 BFGS: 68 12:18:38 -347.355000 0.000000 BFGS: 69 12:18:38 -347.355000 0.000000 BFGS: 70 12:18:38 -347.355000 0.000000 BFGS: 71 12:18:38 -347.355000 0.000000 BFGS: 72 12:18:38 -347.355000 0.000000 BFGS: 73 12:18:38 -347.355000 0.000000 BFGS: 74 12:18:38 -347.355000 0.000000 BFGS: 75 12:18:38 -347.355000 0.000000 BFGS: 76 12:18:38 -347.355000 0.000000 BFGS: 77 12:18:38 -347.355000 0.000000 BFGS: 78 12:18:38 -347.355000 0.000000 BFGS: 79 12:18:38 -347.355000 0.000000 BFGS: 80 12:18:38 -347.355000 0.000000 BFGS: 81 12:18:38 -347.355000 0.000000 BFGS: 82 12:18:38 -347.355000 0.000000 BFGS: 83 12:18:39 -347.355000 0.000000 BFGS: 84 12:18:39 -347.355000 0.000000 BFGS: 85 12:18:39 -347.355000 0.000000 BFGS: 86 12:18:39 -347.355000 0.000000 BFGS: 87 12:18:39 -347.355000 0.000000 BFGS: 88 12:18:39 -347.355000 0.000000 BFGS: 89 12:18:39 -347.355000 0.000000 BFGS: 90 12:18:39 -347.355000 0.000000 BFGS: 91 12:18:39 -347.355000 0.000000 BFGS: 92 12:18:39 -347.355000 0.000000 BFGS: 93 12:18:39 -347.355000 0.000000 BFGS: 94 12:18:39 -347.355000 0.000000 BFGS: 95 12:18:39 -347.355000 0.000000 BFGS: 96 12:18:39 -347.355000 0.000000 BFGS: 97 12:18:39 -347.355000 0.000000 BFGS: 98 12:18:39 -347.355000 0.000000 BFGS: 99 12:18:39 -347.355000 0.000000 BFGS: 100 12:18:39 -347.355000 0.000000 BFGS: 101 12:18:39 -347.355000 0.000000 BFGS: 102 12:18:39 -347.355000 0.000000 BFGS: 103 12:18:39 -347.355000 0.000000 BFGS: 104 12:18:39 -347.355000 0.000000 BFGS: 105 12:18:39 -347.355000 0.000000 BFGS: 106 12:18:39 -347.355000 0.000000 BFGS: 107 12:18:39 -347.355000 0.000000 BFGS: 108 12:18:39 -347.355000 0.000000 BFGS: 109 12:18:40 -347.355000 0.000000 BFGS: 110 12:18:40 -347.355000 0.000000 BFGS: 111 12:18:40 -347.355000 0.000000 Minimization converged after 111 steps. Maximum force component: 9.922924815164436e-09 eV/Angstrom Maximum stress component: 6.107459562757009e-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 = [[0.00000000e+00 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [2.74390500e-32 7.38702320e-32 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 2.12376917e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148152e-02] [0.00000000e+00 1.80058691e-31 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 2.44695144e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 3.13948486e-31 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037038e-01] [1.00000000e+00 3.87818718e-31 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 2.95480928e-31 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 4.52455171e-31 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 4.89390287e-31 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 3.60117381e-31 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 2.26227586e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 2.30844475e-31 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 1.61591133e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [4.17425255e-32 7.84871215e-32 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 4.80156508e-31 4.72497153e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.082764488496246, 1.3659743686214476e-18, -1.4950096714841177e-18], [-1.541382244248123, 2.6697523609222906, -7.050138923038482e-18], [-3.305166556366647e-17, -1.9891575380035788e-16, 67.96079994842974]]) forces = [[-2.74387487e-27 -1.65135381e-26 5.64195263e-09] [-2.74387487e-27 -1.65135381e-26 5.64195263e-09] [-2.74387487e-27 -1.65135381e-26 5.64195263e-09] [ 3.05097771e-27 1.83915469e-26 -6.28230679e-09] [ 3.05097771e-27 1.83915469e-26 -6.28230679e-09] [ 3.05097771e-27 1.83915469e-26 -6.28230679e-09] [-1.50034632e-27 -8.99981245e-27 3.07612090e-09] [-1.50034632e-27 -8.99981245e-27 3.07612090e-09] [-1.50034632e-27 -8.99981245e-27 3.07612090e-09] [-3.77393123e-27 -2.26829915e-26 7.75106381e-09] [-3.77393123e-27 -2.26829915e-26 7.75106381e-09] [-3.77393123e-27 -2.26829915e-26 7.75106381e-09] [ 2.76616610e-28 1.66476940e-27 -5.68778783e-10] [ 2.76616610e-28 1.66476940e-27 -5.68778783e-10] [ 2.76616610e-28 1.66476940e-27 -5.68778783e-10] [ 4.24047738e-27 2.55205824e-26 -8.71926512e-09] [ 4.24047738e-27 2.55205824e-26 -8.71926512e-09] [ 4.24047738e-27 2.55205824e-26 -8.71926512e-09] [-3.22100970e-27 -1.93850918e-26 6.62303675e-09] [-3.22100970e-27 -1.93850918e-26 6.62303675e-09] [-3.22107725e-27 -1.93850918e-26 6.62303675e-09] [ 2.19834950e-27 1.32303876e-26 -4.52024392e-09] [ 2.19834950e-27 1.32303876e-26 -4.52024392e-09] [ 2.19834950e-27 1.32303876e-26 -4.52024392e-09] [ 1.38027193e-27 8.30878900e-27 -2.83866930e-09] [ 1.38054214e-27 8.30855499e-27 -2.83866930e-09] [ 1.38054214e-27 8.30855499e-27 -2.83866930e-09] [ 7.62712774e-28 4.59025540e-27 -1.56828920e-09] [ 7.62712774e-28 4.59025540e-27 -1.56828920e-09] [ 7.62712774e-28 4.59025540e-27 -1.56828920e-09] [-2.74246335e-27 -1.65050431e-26 5.63905026e-09] [-2.74246335e-27 -1.65050431e-26 5.63905026e-09] [-2.74246335e-27 -1.65050431e-26 5.63905026e-09] [ 4.82587522e-27 2.90435968e-26 -9.92292482e-09] [ 4.82585833e-27 2.90435968e-26 -9.92292482e-09] [ 4.82585833e-27 2.90435968e-26 -9.92292482e-09] [-1.33374141e-27 -8.02689285e-27 2.74243768e-09] [-1.33374141e-27 -8.02689285e-27 2.74243768e-09] [-1.33347120e-27 -8.02712686e-27 2.74243768e-09] [-3.79419827e-27 -2.28347285e-26 7.80162649e-09] [-3.79419827e-27 -2.28347285e-26 7.80162649e-09] [-3.79419827e-27 -2.28347285e-26 7.80162649e-09] [-1.54039339e-30 -9.27059218e-30 3.16735527e-12] [-1.54039339e-30 -9.27059218e-30 3.16735527e-12] [-1.43906537e-30 -9.38759569e-30 3.16735527e-12] [ 4.00106272e-27 2.40778463e-26 -8.22642536e-09] [ 4.00079251e-27 2.40780803e-26 -8.22642536e-09] [ 4.00079251e-27 2.40780803e-26 -8.22642536e-09] [-3.39193912e-27 -2.04140044e-26 6.97457111e-09] [-3.39197290e-27 -2.04140044e-26 6.97457111e-09] [-3.39197290e-27 -2.04140044e-26 6.97457111e-09] [ 1.75378151e-27 1.05548318e-26 -3.60612370e-09] [ 1.75378151e-27 1.05548318e-26 -3.60612370e-09] [ 1.75378151e-27 1.05548318e-26 -3.60612370e-09]] stress = [-3.81302766e-11 -3.81302766e-11 6.10745956e-11 5.57480498e-27 -9.52910704e-27 7.25712954e-27] energy per atom = -6.432499999995331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0