element(s): ['Ga'] AFLOW prototype label: A_mC4_15_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7913', '2.9000466', '1.53656', '129.558', '0.88421875'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.88421875 0.25 ]] spacegroup = 15 cell = [[2.7913, 0, 0], [0, 8.0949, 0], [-2.7314882631561, 0, 3.306734471989]] ========================================= Step Time Energy fmax BFGS: 0 15:31:25 -2.508855 3.835525 BFGS: 1 15:31:25 -2.987669 3.930328 BFGS: 2 15:31:25 -3.475548 3.890417 BFGS: 3 15:31:25 -3.947009 3.698175 BFGS: 4 15:31:25 -4.372801 3.356315 BFGS: 5 15:31:25 -4.728160 2.885812 BFGS: 6 15:31:25 -4.999886 2.316149 BFGS: 7 15:31:25 -5.187868 1.675636 BFGS: 8 15:31:25 -5.301783 0.989111 BFGS: 9 15:31:25 -5.357763 0.504634 BFGS: 10 15:31:25 -5.377926 0.618441 BFGS: 11 15:31:25 -5.394462 0.435104 BFGS: 12 15:31:25 -5.399386 0.185809 BFGS: 13 15:31:26 -5.400173 0.094243 BFGS: 14 15:31:26 -5.400809 0.109303 BFGS: 15 15:31:26 -5.402444 0.157424 BFGS: 16 15:31:26 -5.404634 0.181730 BFGS: 17 15:31:26 -5.406667 0.153969 BFGS: 18 15:31:26 -5.407438 0.107912 BFGS: 19 15:31:26 -5.407999 0.136016 BFGS: 20 15:31:26 -5.409601 0.244691 BFGS: 21 15:31:26 -5.412968 0.424984 BFGS: 22 15:31:26 -5.419120 0.628946 BFGS: 23 15:31:26 -5.428451 0.777124 BFGS: 24 15:31:26 -5.439318 0.876423 BFGS: 25 15:31:26 -5.451203 0.954415 BFGS: 26 15:31:26 -5.463909 1.007222 BFGS: 27 15:31:26 -5.477127 1.049253 BFGS: 28 15:31:26 -5.491029 1.045569 BFGS: 29 15:31:26 -5.504822 1.062381 BFGS: 30 15:31:26 -5.519515 1.005090 BFGS: 31 15:31:26 -5.534105 0.955165 BFGS: 32 15:31:26 -5.551548 0.829595 BFGS: 33 15:31:26 -5.571724 0.535310 BFGS: 34 15:31:26 -5.583953 0.087245 BFGS: 35 15:31:26 -5.584709 0.018794 BFGS: 36 15:31:26 -5.584773 0.008010 BFGS: 37 15:31:26 -5.584776 0.004693 BFGS: 38 15:31:26 -5.584777 0.004711 BFGS: 39 15:31:26 -5.584779 0.005691 BFGS: 40 15:31:26 -5.584788 0.012894 BFGS: 41 15:31:26 -5.584806 0.020950 BFGS: 42 15:31:26 -5.584836 0.026111 BFGS: 43 15:31:26 -5.584864 0.019719 BFGS: 44 15:31:26 -5.584876 0.007026 BFGS: 45 15:31:26 -5.584878 0.000862 BFGS: 46 15:31:26 -5.584878 0.000029 BFGS: 47 15:31:26 -5.584878 0.000007 BFGS: 48 15:31:26 -5.584878 0.000000 BFGS: 49 15:31:26 -5.584878 0.000000 Minimization converged after 49 steps. Maximum force component: 3.3079352061357597e-10 eV/Angstrom Maximum stress component: 1.222169816841735e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[1. 0.88155177 0.25 ] [0.5 0.38155177 0.25 ] [1. 0.11844823 0.75 ] [0.5 0.61844823 0.75 ]] cellpar = Cell([[2.508705793809473, 4.979631754545545e-20, -0.02509927287689011], [-8.2029458590291e-19, 8.325541474742074, -2.7286029348524637e-17], [-2.4827781795552175, -6.413472626378676e-18, 2.6165990596099538]]) forces = [[ 3.25922506e-29 -3.30793521e-10 1.08413870e-27] [ 3.25922506e-29 -3.30793521e-10 1.08413870e-27] [-3.25922506e-29 3.30793521e-10 -1.08413870e-27] [-3.25922506e-29 3.30793521e-10 -1.08413870e-27]] stress = [ 1.46868206e-11 8.49760230e-11 1.22216982e-10 -4.15997910e-29 -1.16121544e-11 -6.41035390e-29] energy per atom = -1.3962194021372312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_15_e, while relaxed is A_oC4_63_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.