element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 11:27:13 -192.316259 0.266893 BFGS: 1 11:27:14 -192.321896 0.224274 BFGS: 2 11:27:14 -192.325843 0.180371 BFGS: 3 11:27:15 -192.329041 0.176220 BFGS: 4 11:27:15 -192.338195 0.203845 BFGS: 5 11:27:15 -192.346717 0.224755 BFGS: 6 11:27:15 -192.353527 0.146649 BFGS: 7 11:27:15 -192.356703 0.085398 BFGS: 8 11:27:15 -192.358287 0.074198 BFGS: 9 11:27:15 -192.358876 0.034229 BFGS: 10 11:27:15 -192.359008 0.012782 BFGS: 11 11:27:16 -192.359027 0.010173 BFGS: 12 11:27:16 -192.359037 0.009119 BFGS: 13 11:27:16 -192.359057 0.008136 BFGS: 14 11:27:16 -192.359078 0.008017 BFGS: 15 11:27:16 -192.359095 0.007727 BFGS: 16 11:27:16 -192.359103 0.008268 BFGS: 17 11:27:16 -192.359111 0.008587 BFGS: 18 11:27:16 -192.359127 0.008585 BFGS: 19 11:27:16 -192.359157 0.012660 BFGS: 20 11:27:17 -192.359203 0.013586 BFGS: 21 11:27:17 -192.359240 0.008735 BFGS: 22 11:27:17 -192.359252 0.002893 BFGS: 23 11:27:17 -192.359254 0.000357 BFGS: 24 11:27:17 -192.359254 0.000088 BFGS: 25 11:27:17 -192.359254 0.000057 BFGS: 26 11:27:17 -192.359254 0.000027 BFGS: 27 11:27:18 -192.359254 0.000011 BFGS: 28 11:27:18 -192.359254 0.000003 BFGS: 29 11:27:18 -192.359254 0.000001 BFGS: 30 11:27:18 -192.359254 0.000000 BFGS: 31 11:27:18 -192.359254 0.000000 BFGS: 32 11:27:18 -192.359254 0.000000 BFGS: 33 11:27:18 -192.359254 0.000000 BFGS: 34 11:27:19 -192.359254 0.000000 BFGS: 35 11:27:19 -192.359254 0.000000 BFGS: 36 11:27:19 -192.359254 0.000000 BFGS: 37 11:27:19 -192.359254 0.000000 BFGS: 38 11:27:19 -192.359254 0.000000 BFGS: 39 11:27:19 -192.359254 0.000000 BFGS: 40 11:27:19 -192.359254 0.000000 BFGS: 41 11:27:19 -192.359254 0.000000 BFGS: 42 11:27:19 -192.359254 0.000000 BFGS: 43 11:27:19 -192.359254 0.000000 BFGS: 44 11:27:20 -192.359254 0.000000 BFGS: 45 11:27:20 -192.359254 0.000000 BFGS: 46 11:27:20 -192.359254 0.000000 BFGS: 47 11:27:20 -192.359254 0.000000 BFGS: 48 11:27:20 -192.359254 0.000000 BFGS: 49 11:27:20 -192.359254 0.000000 BFGS: 50 11:27:20 -192.359254 0.000000 BFGS: 51 11:27:20 -192.359254 0.000000 BFGS: 52 11:27:20 -192.359254 0.000000 BFGS: 53 11:27:20 -192.359254 0.000000 BFGS: 54 11:27:20 -192.359254 0.000000 BFGS: 55 11:27:21 -192.359254 0.000000 BFGS: 56 11:27:21 -192.359254 0.000000 BFGS: 57 11:27:21 -192.359254 0.000000 BFGS: 58 11:27:21 -192.359254 0.000000 BFGS: 59 11:27:21 -192.359254 0.000000 BFGS: 60 11:27:21 -192.359254 0.000000 BFGS: 61 11:27:21 -192.359254 0.000000 BFGS: 62 11:27:21 -192.359254 0.000000 BFGS: 63 11:27:21 -192.359254 0.000000 BFGS: 64 11:27:21 -192.359254 0.000000 Minimization converged after 64 steps. Maximum force component: 9.552604929297107e-09 eV/Angstrom Maximum stress component: 2.4246482294102747e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.11547779e-33 0.00000000e+00 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576101e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.0829872179394378, -3.7238497030849184e-19, -1.2532230258246396e-17], [-1.5414936089697189, 2.669945250278259, -5.021213749974032e-17], [-1.5414183652292705e-16, -5.804045867467687e-16, 37.75872783704163]]) forces = [[-1.42552690e-27 -5.36970397e-27 3.49330787e-10] [-1.42579712e-27 -5.37017202e-27 3.49330787e-10] [-1.42606735e-27 -5.37017202e-27 3.49330787e-10] [ 2.55501331e-26 9.62012854e-26 -6.25851963e-09] [ 2.55500867e-26 9.62012854e-26 -6.25851963e-09] [ 2.55501331e-26 9.62012854e-26 -6.25851963e-09] [ 3.78062773e-26 1.42353242e-25 -9.26094505e-09] [ 3.78060746e-26 1.42353242e-25 -9.26094505e-09] [ 3.78060746e-26 1.42353242e-25 -9.26094505e-09] [-3.63267922e-26 -1.36788168e-25 8.89884344e-09] [-3.63271300e-26 -1.36788168e-25 8.89884344e-09] [-3.63267922e-26 -1.36788168e-25 8.89884344e-09] [-2.06268779e-26 -7.76683011e-26 5.05277923e-09] [-2.06268779e-26 -7.76683011e-26 5.05277923e-09] [-2.06268779e-26 -7.76683011e-26 5.05277923e-09] [ 1.02546546e-26 3.86113189e-26 -2.51192356e-09] [ 1.02547898e-26 3.86113189e-26 -2.51192356e-09] [ 1.02546546e-26 3.86113189e-26 -2.51192356e-09] [ 1.14008191e-26 4.29290729e-26 -2.79278837e-09] [ 1.14009542e-26 4.29290729e-26 -2.79278837e-09] [ 1.14009542e-26 4.29290729e-26 -2.79278837e-09] [ 3.89959023e-26 1.46837399e-25 -9.55260493e-09] [ 3.89961725e-26 1.46837399e-25 -9.55260493e-09] [ 3.89961725e-26 1.46837399e-25 -9.55260493e-09] [-3.29458178e-26 -1.24051956e-25 8.07033892e-09] [-3.29459529e-26 -1.24051488e-25 8.07033892e-09] [-3.29456827e-26 -1.24051956e-25 8.07033892e-09] [-3.26806642e-26 -1.23055797e-25 8.00550248e-09] [-3.26807317e-26 -1.23055797e-25 8.00550248e-09] [-3.26807317e-26 -1.23055797e-25 8.00550248e-09]] stress = [ 6.24203152e-12 6.24203152e-12 -2.42464823e-11 -6.02135610e-27 9.63404504e-27 -1.75235496e-27] energy per atom = -6.411975118437828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0