element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 12:42:53 -127.295337 0.765329 BFGS: 1 12:42:54 -127.329836 0.371089 BFGS: 2 12:42:54 -127.336846 0.350533 BFGS: 3 12:42:54 -127.357038 0.255996 BFGS: 4 12:42:54 -127.364089 0.226323 BFGS: 5 12:42:55 -127.381943 0.247600 BFGS: 6 12:42:55 -127.395486 0.246104 BFGS: 7 12:42:55 -127.401476 0.144140 BFGS: 8 12:42:55 -127.403618 0.105326 BFGS: 9 12:42:55 -127.404415 0.080777 BFGS: 10 12:42:55 -127.404976 0.061268 BFGS: 11 12:42:55 -127.405292 0.055345 BFGS: 12 12:42:55 -127.405512 0.049504 BFGS: 13 12:42:55 -127.405750 0.042011 BFGS: 14 12:42:55 -127.405997 0.033319 BFGS: 15 12:42:55 -127.406176 0.026960 BFGS: 16 12:42:55 -127.406294 0.027300 BFGS: 17 12:42:55 -127.406404 0.029569 BFGS: 18 12:42:55 -127.406515 0.026019 BFGS: 19 12:42:55 -127.406583 0.016733 BFGS: 20 12:42:55 -127.406600 0.005206 BFGS: 21 12:42:56 -127.406602 0.001834 BFGS: 22 12:42:56 -127.406602 0.000901 BFGS: 23 12:42:56 -127.406602 0.000567 BFGS: 24 12:42:56 -127.406602 0.000386 BFGS: 25 12:42:56 -127.406602 0.000238 BFGS: 26 12:42:56 -127.406602 0.000106 BFGS: 27 12:42:56 -127.406602 0.000044 BFGS: 28 12:42:56 -127.406602 0.000054 BFGS: 29 12:42:56 -127.406602 0.000065 BFGS: 30 12:42:56 -127.406602 0.000060 BFGS: 31 12:42:56 -127.406602 0.000045 BFGS: 32 12:42:56 -127.406602 0.000027 BFGS: 33 12:42:56 -127.406602 0.000018 BFGS: 34 12:42:56 -127.406602 0.000017 BFGS: 35 12:42:57 -127.406602 0.000018 BFGS: 36 12:42:57 -127.406602 0.000013 BFGS: 37 12:42:57 -127.406602 0.000006 BFGS: 38 12:42:57 -127.406602 0.000002 BFGS: 39 12:42:57 -127.406602 0.000001 BFGS: 40 12:42:57 -127.406602 0.000001 BFGS: 41 12:42:57 -127.406602 0.000001 BFGS: 42 12:42:57 -127.406602 0.000000 BFGS: 43 12:42:57 -127.406602 0.000000 BFGS: 44 12:42:57 -127.406602 0.000000 BFGS: 45 12:42:57 -127.406602 0.000000 BFGS: 46 12:42:57 -127.406602 0.000000 BFGS: 47 12:42:57 -127.406602 0.000000 BFGS: 48 12:42:57 -127.406602 0.000000 BFGS: 49 12:42:57 -127.406602 0.000000 BFGS: 50 12:42:57 -127.406602 0.000000 BFGS: 51 12:42:57 -127.406602 0.000000 BFGS: 52 12:42:57 -127.406602 0.000000 BFGS: 53 12:42:57 -127.406602 0.000000 BFGS: 54 12:42:57 -127.406602 0.000000 BFGS: 55 12:42:57 -127.406602 0.000000 BFGS: 56 12:42:58 -127.406602 0.000000 BFGS: 57 12:42:58 -127.406602 0.000000 BFGS: 58 12:42:58 -127.406602 0.000000 BFGS: 59 12:42:58 -127.406602 0.000000 BFGS: 60 12:42:58 -127.406602 0.000000 BFGS: 61 12:42:58 -127.406602 0.000000 BFGS: 62 12:42:58 -127.406602 0.000000 BFGS: 63 12:42:58 -127.406602 0.000000 BFGS: 64 12:42:58 -127.406602 0.000000 BFGS: 65 12:42:58 -127.406602 0.000000 BFGS: 66 12:42:58 -127.406602 0.000000 BFGS: 67 12:42:58 -127.406602 0.000000 BFGS: 68 12:42:58 -127.406602 0.000000 BFGS: 69 12:42:58 -127.406602 0.000000 BFGS: 70 12:42:58 -127.406602 0.000000 BFGS: 71 12:42:58 -127.406602 0.000000 BFGS: 72 12:42:58 -127.406602 0.000000 BFGS: 73 12:42:58 -127.406602 0.000000 BFGS: 74 12:42:58 -127.406602 0.000000 BFGS: 75 12:42:58 -127.406602 0.000000 BFGS: 76 12:42:58 -127.406602 0.000000 BFGS: 77 12:42:58 -127.406602 0.000000 BFGS: 78 12:42:58 -127.406602 0.000000 BFGS: 79 12:42:58 -127.406602 0.000000 BFGS: 80 12:42:58 -127.406602 0.000000 BFGS: 81 12:42:58 -127.406602 0.000000 BFGS: 82 12:42:58 -127.406602 0.000000 BFGS: 83 12:42:58 -127.406602 0.000000 BFGS: 84 12:42:58 -127.406602 0.000000 BFGS: 85 12:42:58 -127.406602 0.000000 BFGS: 86 12:42:58 -127.406602 0.000000 BFGS: 87 12:42:58 -127.406602 0.000000 BFGS: 88 12:42:58 -127.406602 0.000000 BFGS: 89 12:42:58 -127.406602 0.000000 BFGS: 90 12:42:58 -127.406602 0.000000 BFGS: 91 12:42:58 -127.406602 0.000000 BFGS: 92 12:42:58 -127.406602 0.000000 BFGS: 93 12:42:58 -127.406602 0.000000 BFGS: 94 12:42:58 -127.406602 0.000000 BFGS: 95 12:42:58 -127.406602 0.000000 BFGS: 96 12:42:58 -127.406602 0.000000 BFGS: 97 12:42:58 -127.406602 0.000000 BFGS: 98 12:42:58 -127.406602 0.000000 BFGS: 99 12:42:58 -127.406602 0.000000 BFGS: 100 12:42:58 -127.406602 0.000000 BFGS: 101 12:42:58 -127.406602 0.000000 BFGS: 102 12:42:58 -127.406602 0.000000 BFGS: 103 12:42:58 -127.406602 0.000000 BFGS: 104 12:42:59 -127.406602 0.000000 BFGS: 105 12:42:59 -127.406602 0.000000 BFGS: 106 12:42:59 -127.406602 0.000000 BFGS: 107 12:42:59 -127.406602 0.000000 BFGS: 108 12:42:59 -127.406602 0.000000 BFGS: 109 12:42:59 -127.406602 0.000000 BFGS: 110 12:42:59 -127.406602 0.000000 BFGS: 111 12:42:59 -127.406602 0.000000 BFGS: 112 12:42:59 -127.406602 0.000000 BFGS: 113 12:42:59 -127.406602 0.000000 BFGS: 114 12:42:59 -127.406602 0.000000 BFGS: 115 12:43:00 -127.406602 0.000000 BFGS: 116 12:43:00 -127.406602 0.000000 BFGS: 117 12:43:00 -127.406602 0.000000 BFGS: 118 12:43:00 -127.406602 0.000000 BFGS: 119 12:43:00 -127.406602 0.000000 BFGS: 120 12:43:00 -127.406602 0.000000 BFGS: 121 12:43:00 -127.406602 0.000000 BFGS: 122 12:43:00 -127.406602 0.000000 BFGS: 123 12:43:00 -127.406602 0.000000 BFGS: 124 12:43:00 -127.406602 0.000000 BFGS: 125 12:43:00 -127.406602 0.000000 BFGS: 126 12:43:00 -127.406602 0.000000 BFGS: 127 12:43:00 -127.406602 0.000000 BFGS: 128 12:43:00 -127.406602 0.000000 BFGS: 129 12:43:00 -127.406602 0.000000 BFGS: 130 12:43:00 -127.406602 0.000000 BFGS: 131 12:43:00 -127.406602 0.000000 BFGS: 132 12:43:00 -127.406602 0.000000 BFGS: 133 12:43:00 -127.406602 0.000000 BFGS: 134 12:43:00 -127.406602 0.000000 BFGS: 135 12:43:00 -127.406602 0.000000 BFGS: 136 12:43:00 -127.406602 0.000000 BFGS: 137 12:43:01 -127.406602 0.000000 BFGS: 138 12:43:01 -127.406602 0.000000 BFGS: 139 12:43:01 -127.406602 0.000000 BFGS: 140 12:43:01 -127.406602 0.000000 Minimization converged after 140 steps. Maximum force component: 9.777599785376621e-09 eV/Angstrom Maximum stress component: 1.9248786077239526e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.91831450e-39 2.74034420e-01] [0.00000000e+00 1.39639277e-35 4.74399268e-01] [0.00000000e+00 8.02089693e-36 6.74761975e-01] [0.00000000e+00 1.00703744e-36 8.75187324e-01] [3.33333333e-01 6.66666667e-01 1.74824877e-01] [3.33333333e-01 6.66666667e-01 5.74790163e-01] [3.33333333e-01 6.66666667e-01 9.74397112e-01] [6.66666667e-01 3.33333333e-01 7.75147082e-01] [6.66666667e-01 3.33333333e-01 3.74431607e-01] [6.66666667e-01 3.33333333e-01 7.47885213e-02] [2.91485865e-36 0.00000000e+00 8.00854830e-01] [0.00000000e+00 5.51515011e-36 6.00490360e-01] [1.14127750e-36 0.00000000e+00 4.00128475e-01] [0.00000000e+00 1.26941767e-36 1.99907597e-01] [3.33333333e-01 6.66666667e-01 9.00270047e-01] [3.33333333e-01 6.66666667e-01 5.00273104e-01] [3.33333333e-01 6.66666667e-01 1.00492961e-01] [6.66666667e-01 3.33333333e-01 2.99914627e-01] [6.66666667e-01 3.33333333e-01 2.73591078e-04] [6.66666667e-01 3.33333333e-01 7.00632067e-01]] cellpar = Cell([[3.0650262210748505, -1.2944132432524814e-18, -1.3045102120172103e-40], [-1.5325131105374252, 2.6543905707162403, -7.41708266523267e-38], [-1.0700230692911395e-39, 5.41604272333079e-37, 25.448016610318327]]) forces = [[ 6.65096671e-50 -3.36646199e-47 -1.58177815e-09] [-2.68575723e-49 1.35942638e-46 6.38745057e-09] [-2.81271387e-49 1.42368692e-46 6.68938749e-09] [ 7.22353962e-50 -3.65627624e-47 -1.71795134e-09] [ 2.86364907e-49 -1.44946835e-46 -6.81052503e-09] [-3.34964358e-49 1.69545996e-46 7.96635025e-09] [ 2.97032336e-49 -1.50346275e-46 -7.06422509e-09] [-1.44207828e-49 7.29924223e-47 3.42964868e-09] [-1.11472831e-49 5.64232336e-47 2.65112271e-09] [ 4.11122701e-49 -2.08094403e-46 -9.77759979e-09] [-4.28717895e-50 2.17000409e-47 1.01960607e-09] [-3.20623580e-49 1.62287250e-46 7.62528812e-09] [-1.92183949e-49 9.72760781e-47 4.57064941e-09] [ 6.44767829e-30 -5.58385320e-30 -4.23726254e-09] [ 2.05678370e-49 -1.04106432e-46 -4.89158292e-09] [-3.05763979e-49 1.54765895e-46 7.27188698e-09] [ 3.57072798e-49 -1.80736433e-46 -8.49214821e-09] [-9.89979986e-51 5.01089561e-48 2.35443776e-10] [ 3.67506117e-49 -1.86017375e-46 -8.74028050e-09] [-2.29852959e-49 1.16342674e-46 5.46651946e-09]] stress = [-8.36959040e-11 -8.36959040e-11 -1.92487861e-10 -4.89249206e-48 -4.58723918e-49 -2.14046973e-26] energy per atom = -6.370330121645788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0