element(s): ['Ga'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7854', '2.9018453', '1.1948374', '0.13408348'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.13408348 0.25 ]] spacegroup = 63 cell = [[2.7854, 0, 0], [0, 8.0828, 0], [0, 0, 3.3281]] ========================================= Step Time Energy fmax BFGS: 0 16:36:52 -2.494489 3.7942 BFGS: 1 16:36:52 -2.975361 3.8989 BFGS: 2 16:36:52 -3.464763 3.8699 BFGS: 3 16:36:52 -3.937735 3.6885 BFGS: 4 16:36:52 -4.365308 3.3566 BFGS: 5 16:36:52 -4.722492 2.8944 BFGS: 6 16:36:52 -4.995475 2.3321 BFGS: 7 16:36:52 -5.183825 1.6999 BFGS: 8 16:36:52 -5.297622 1.0252 BFGS: 9 16:36:52 -5.353923 0.4986 BFGS: 10 16:36:52 -5.375037 0.6362 BFGS: 11 16:36:52 -5.391814 0.4723 BFGS: 12 16:36:52 -5.397755 0.2048 BFGS: 13 16:36:52 -5.398649 0.1021 BFGS: 14 16:36:52 -5.399214 0.0772 BFGS: 15 16:36:52 -5.400571 0.1132 BFGS: 16 16:36:52 -5.402066 0.1059 BFGS: 17 16:36:52 -5.403060 0.0714 BFGS: 18 16:36:52 -5.403264 0.0415 BFGS: 19 16:36:52 -5.403308 0.0319 BFGS: 20 16:36:52 -5.403382 0.0459 BFGS: 21 16:36:52 -5.403601 0.0821 BFGS: 22 16:36:52 -5.404786 0.2540 BFGS: 23 16:36:52 -5.405815 0.4920 BFGS: 24 16:36:52 -5.408077 0.5437 BFGS: 25 16:36:52 -5.413463 0.7153 BFGS: 26 16:36:52 -5.418239 0.8639 BFGS: 27 16:36:52 -5.420850 1.0366 BFGS: 28 16:36:52 -5.421761 1.0988 BFGS: 29 16:36:52 -5.423403 1.2457 BFGS: 30 16:36:52 -5.428478 1.3519 BFGS: 31 16:36:52 -5.437152 1.4486 BFGS: 32 16:36:52 -5.449963 1.4955 BFGS: 33 16:36:52 -5.466666 1.4958 BFGS: 34 16:36:52 -5.487565 1.4320 BFGS: 35 16:36:52 -5.513271 1.2790 BFGS: 36 16:36:52 -5.543306 0.9906 BFGS: 37 16:36:52 -5.576421 0.3524 BFGS: 38 16:36:52 -5.582606 0.0814 BFGS: 39 16:36:52 -5.582468 0.2139 BFGS: 40 16:36:52 -5.584787 0.0261 BFGS: 41 16:36:52 -5.584812 0.0251 BFGS: 42 16:36:52 -5.584878 0.0011 BFGS: 43 16:36:52 -5.584878 0.0002 BFGS: 44 16:36:52 -5.584878 0.0000 BFGS: 45 16:36:52 -5.584878 0.0000 BFGS: 46 16:36:52 -5.584878 0.0000 Minimization converged after 46 steps. Maximum force component: 1.7763288940892547e-10 eV/Angstrom Maximum stress component: 2.944664927568097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[7.33978787e-35 1.31551770e-01 2.50000000e-01] [1.78517658e-35 8.68448230e-01 7.50000000e-01] [5.00000000e-01 6.31551770e-01 2.50000000e-01] [5.00000000e-01 3.68448230e-01 7.50000000e-01]] cellpar = Cell([[2.508831348168575, 3.3135134754830335e-35, 0.0], [1.605543937431171e-34, 8.325541474778188, 0.0], [0.0, 0.0, 2.5916294845762597]]) forces = [[-3.42557189e-45 -1.77632889e-10 0.00000000e+00] [-1.54618669e-32 1.77632889e-10 0.00000000e+00] [ 7.73093347e-33 -1.77632889e-10 0.00000000e+00] [-1.54618669e-32 1.77632889e-10 0.00000000e+00]] stress = [ 1.83997608e-11 2.12422894e-11 2.94466493e-11 0.00000000e+00 0.00000000e+00 -5.90114795e-34] energy per atom = -1.3962194021372312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0