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 15:57:49 -189.771267 0.2883 BFGS: 1 15:57:49 -189.781679 0.2687 BFGS: 2 15:57:49 -189.792270 0.2434 BFGS: 3 15:57:49 -189.797577 0.2328 BFGS: 4 15:57:49 -189.811678 0.1898 BFGS: 5 15:57:49 -189.824840 0.2416 BFGS: 6 15:57:49 -189.841012 0.3005 BFGS: 7 15:57:49 -189.851129 0.2010 BFGS: 8 15:57:49 -189.854248 0.0631 BFGS: 9 15:57:49 -189.854863 0.0447 BFGS: 10 15:57:49 -189.855312 0.0376 BFGS: 11 15:57:49 -189.855776 0.0333 BFGS: 12 15:57:49 -189.856034 0.0192 BFGS: 13 15:57:49 -189.856083 0.0042 BFGS: 14 15:57:49 -189.856086 0.0017 BFGS: 15 15:57:49 -189.856086 0.0017 BFGS: 16 15:57:49 -189.856086 0.0015 BFGS: 17 15:57:49 -189.856087 0.0013 BFGS: 18 15:57:49 -189.856087 0.0015 BFGS: 19 15:57:49 -189.856088 0.0016 BFGS: 20 15:57:49 -189.856088 0.0011 BFGS: 21 15:57:49 -189.856088 0.0011 BFGS: 22 15:57:49 -189.856089 0.0015 BFGS: 23 15:57:49 -189.856089 0.0013 BFGS: 24 15:57:49 -189.856089 0.0007 BFGS: 25 15:57:49 -189.856090 0.0003 BFGS: 26 15:57:49 -189.856090 0.0001 BFGS: 27 15:57:49 -189.856090 0.0000 BFGS: 28 15:57:49 -189.856090 0.0000 BFGS: 29 15:57:49 -189.856090 0.0000 BFGS: 30 15:57:49 -189.856090 0.0000 BFGS: 31 15:57:49 -189.856090 0.0000 BFGS: 32 15:57:49 -189.856090 0.0000 Minimization converged after 32 steps. Maximum force component: 2.702582269087372e-09 eV/Angstrom Maximum stress component: 8.966490252016076e-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 = [[0.00000000e+00 6.16182924e-33 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([[3.075638969367102, -2.2737547325843524e-19, -1.925418203099582e-17], [-1.537819484683551, 2.663581480341298, -8.229038782709274e-17], [-2.3632638518865465e-16, -1.0818005868433654e-15, 37.73830796897079]]) forces = [[ 1.76466868e-27 8.07789451e-27 -2.81795069e-10] [ 1.76466868e-27 8.07789451e-27 -2.81795069e-10] [ 1.76466868e-27 8.07789451e-27 -2.81795069e-10] [-2.40534022e-27 -1.10106712e-26 3.84104156e-10] [-2.40535285e-27 -1.10106712e-26 3.84104156e-10] [-2.40535285e-27 -1.10106712e-26 3.84104156e-10] [ 1.69242219e-26 7.74718116e-26 -2.70258227e-09] [ 1.69242219e-26 7.74718116e-26 -2.70258227e-09] [ 1.69242219e-26 7.74718116e-26 -2.70258227e-09] [-3.63802878e-28 -1.66533317e-27 5.80946772e-11] [-3.63802878e-28 -1.66533317e-27 5.80946772e-11] [-3.63802878e-28 -1.66533317e-27 5.80946772e-11] [ 1.25019929e-27 5.72349187e-27 -1.99662398e-10] [ 1.25003080e-27 5.72360861e-27 -1.99662398e-10] [ 1.25006450e-27 5.72349187e-27 -1.99662398e-10] [ 5.39110674e-27 2.46781688e-26 -8.60890951e-10] [ 5.39110674e-27 2.46781688e-26 -8.60890951e-10] [ 5.39110674e-27 2.46781688e-26 -8.60890951e-10] [-6.12035349e-27 -2.80184314e-26 9.77406924e-10] [-6.12035349e-27 -2.80184314e-26 9.77406924e-10] [-6.12048828e-27 -2.80184314e-26 9.77406924e-10] [-1.65623008e-28 -7.58150925e-28 2.64478809e-11] [-1.65623008e-28 -7.58150925e-28 2.64478809e-11] [-1.65623008e-28 -7.58150925e-28 2.64478809e-11] [-4.53066566e-27 -2.07394395e-26 7.23489491e-10] [-4.53066566e-27 -2.07394395e-26 7.23489491e-10] [-4.53066566e-27 -2.07394395e-26 7.23489491e-10] [-1.17441574e-26 -5.37597032e-26 1.87539206e-09] [-1.17441574e-26 -5.37597032e-26 1.87539206e-09] [-1.17441574e-26 -5.37597032e-26 1.87539206e-09]] stress = [-5.60354850e-11 -5.60354850e-11 8.96649025e-11 3.32946499e-26 -5.48804238e-26 -1.11849003e-26] energy per atom = -6.3285363182276715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0