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_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 13:14:44 -189.771267 0.288334 BFGS: 1 13:14:44 -189.781679 0.268654 BFGS: 2 13:14:44 -189.792270 0.243380 BFGS: 3 13:14:45 -189.797577 0.232817 BFGS: 4 13:14:45 -189.811678 0.189797 BFGS: 5 13:14:45 -189.824840 0.241583 BFGS: 6 13:14:45 -189.841012 0.300528 BFGS: 7 13:14:46 -189.851129 0.201016 BFGS: 8 13:14:46 -189.854248 0.063140 BFGS: 9 13:14:47 -189.854863 0.044693 BFGS: 10 13:14:47 -189.855312 0.037577 BFGS: 11 13:14:48 -189.855776 0.033345 BFGS: 12 13:14:49 -189.856034 0.019240 BFGS: 13 13:14:49 -189.856083 0.004235 BFGS: 14 13:14:50 -189.856086 0.001750 BFGS: 15 13:14:50 -189.856086 0.001656 BFGS: 16 13:14:51 -189.856086 0.001549 BFGS: 17 13:14:51 -189.856087 0.001340 BFGS: 18 13:14:51 -189.856087 0.001463 BFGS: 19 13:14:51 -189.856088 0.001558 BFGS: 20 13:14:52 -189.856088 0.001123 BFGS: 21 13:14:52 -189.856088 0.001140 BFGS: 22 13:14:52 -189.856089 0.001518 BFGS: 23 13:14:52 -189.856089 0.001331 BFGS: 24 13:14:53 -189.856089 0.000661 BFGS: 25 13:14:53 -189.856090 0.000255 BFGS: 26 13:14:53 -189.856090 0.000118 BFGS: 27 13:14:53 -189.856090 0.000047 BFGS: 28 13:14:53 -189.856090 0.000013 BFGS: 29 13:14:54 -189.856090 0.000002 BFGS: 30 13:14:54 -189.856090 0.000000 BFGS: 31 13:14:54 -189.856090 0.000000 BFGS: 32 13:14:54 -189.856090 0.000000 Minimization converged after 32 steps. Maximum force component: 2.70259899644761e-09 eV/Angstrom Maximum stress component: 8.966793186086803e-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 = [[3.43272757e-33 0.00000000e+00 9.99955934e-01] [6.66666667e-01 3.33333333e-01 3.33289268e-01] [3.33333333e-01 6.66666667e-01 6.66622601e-01] [0.00000000e+00 0.00000000e+00 1.33176146e-01] [6.66666667e-01 3.33333333e-01 4.66509479e-01] [3.33333333e-01 6.66666667e-01 7.99842813e-01] [1.93704530e-18 0.00000000e+00 4.00039313e-01] [6.66666667e-01 3.33333333e-01 7.33372646e-01] [3.33333333e-01 6.66666667e-01 6.67059796e-02] [0.00000000e+00 0.00000000e+00 6.00087113e-01] [6.66666667e-01 3.33333333e-01 9.33420446e-01] [3.33333333e-01 6.66666667e-01 2.66753780e-01] [0.00000000e+00 1.00000000e+00 8.66764711e-01] [6.66666667e-01 3.33333333e-01 2.00098044e-01] [3.33333333e-01 6.66666667e-01 5.33431377e-01] [0.00000000e+00 0.00000000e+00 5.00382504e-02] [6.66666667e-01 3.33333333e-01 3.83371584e-01] [3.33333333e-01 6.66666667e-01 7.16704917e-01] [0.00000000e+00 0.00000000e+00 1.83196828e-01] [6.66666667e-01 3.33333333e-01 5.16530161e-01] [3.33333333e-01 6.66666667e-01 8.49863495e-01] [0.00000000e+00 0.00000000e+00 4.49893194e-01] [6.66666667e-01 3.33333333e-01 7.83226528e-01] [3.33333333e-01 6.66666667e-01 1.16559861e-01] [0.00000000e+00 0.00000000e+00 6.49931513e-01] [6.66666667e-01 3.33333333e-01 9.83264846e-01] [3.33333333e-01 6.66666667e-01 3.16598180e-01] [0.00000000e+00 1.00000000e+00 9.16826431e-01] [6.66666667e-01 3.33333333e-01 2.50159765e-01] [3.33333333e-01 6.66666667e-01 5.83493098e-01]] cellpar = Cell([[3.075638969367104, 3.44460798099075e-18, -1.9254182030975622e-17], [-1.537819484683552, 2.663581480341297, -8.229038782701237e-17], [-2.363263851884072e-16, -1.0818005868420818e-15, 37.73830796897081]]) forces = [[ 1.76380332e-27 8.07393330e-27 -2.81656883e-10] [ 1.76380332e-27 8.07393330e-27 -2.81656883e-10] [ 1.76380332e-27 8.07393330e-27 -2.81656883e-10] [-2.40544250e-27 -1.10094936e-26 3.84071219e-10] [-2.40534878e-27 -1.10094936e-26 3.84071219e-10] [-2.40555097e-27 -1.10094936e-26 3.84071219e-10] [ 1.69244446e-26 7.74720576e-26 -2.70259900e-09] [ 1.69244614e-26 7.74720576e-26 -2.70259900e-09] [ 1.69245288e-26 7.74720576e-26 -2.70259900e-09] [-3.62721433e-28 -1.66154177e-27 5.79542710e-11] [-3.62776456e-28 -1.66154177e-27 5.79542710e-11] [-3.62788829e-28 -1.66154177e-27 5.79542710e-11] [ 1.25003221e-27 5.72195576e-27 -1.99608811e-10] [ 1.24999851e-27 5.72195576e-27 -1.99608811e-10] [ 1.24999851e-27 5.72195576e-27 -1.99608811e-10] [ 5.39151994e-27 2.46820698e-26 -8.61010744e-10] [ 5.39164630e-27 2.46818363e-26 -8.61010744e-10] [ 5.39158733e-27 2.46820698e-26 -8.61010744e-10] [-6.12065084e-27 -2.80141164e-26 9.77284901e-10] [-6.12053289e-27 -2.80142332e-26 9.77284901e-10] [-6.12053289e-27 -2.80142332e-26 9.77284901e-10] [-1.66512840e-28 -7.61373707e-28 2.65684511e-11] [-1.66512840e-28 -7.61373707e-28 2.65684511e-11] [-1.66495991e-28 -7.61490440e-28 2.65684511e-11] [-4.53011643e-27 -2.07379676e-26 7.23434072e-10] [-4.53018382e-27 -2.07379676e-26 7.23434072e-10] [-4.53031862e-27 -2.07378509e-26 7.23434072e-10] [-1.17453107e-26 -5.37646743e-26 1.87556548e-09] [-1.17452433e-26 -5.37646743e-26 1.87556548e-09] [-1.17452770e-26 -5.37646743e-26 1.87556548e-09]] stress = [-5.60339173e-11 -5.60339173e-11 8.96679319e-11 3.32958740e-26 -5.48822562e-26 -9.72515014e-27] energy per atom = -6.328536318227669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0