element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 10:53:54 4.494136 16.848148 BFGS: 1 10:53:55 -0.644865 9.177552 BFGS: 2 10:53:55 -3.365292 4.517889 BFGS: 3 10:53:55 -4.548410 1.630611 BFGS: 4 10:53:55 -4.778361 0.450939 BFGS: 5 10:53:55 -4.800425 0.064736 BFGS: 6 10:53:55 -4.800916 0.003118 BFGS: 7 10:53:55 -4.800917 0.000023 BFGS: 8 10:53:55 -4.800917 0.000000 Minimization converged after 8 steps. Maximum force component: 4.733454414536083e-09 eV/Angstrom Maximum stress component: 7.644401858507038e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.08105303 0.08105303 0.08105303] [0.41894697 0.91894697 0.58105303] [0.91894697 0.58105303 0.41894697] [0.58105303 0.41894697 0.91894697] [0.93646426 0.93646426 0.93646426] [0.56353574 0.06353574 0.43646426] [0.06353574 0.43646426 0.56353574] [0.43646426 0.56353574 0.06353574]] cellpar = Cell([5.984317428714522, 5.984317428714522, 5.984317428714522]) forces = [[ 4.73345441e-09 4.73345441e-09 4.73345441e-09] [-4.73345441e-09 -4.73345441e-09 4.73345441e-09] [-4.73345441e-09 4.73345441e-09 -4.73345441e-09] [ 4.73345441e-09 -4.73345441e-09 -4.73345441e-09] [-4.73345441e-09 -4.73345441e-09 -4.73345441e-09] [ 4.73345441e-09 4.73345441e-09 -4.73345441e-09] [ 4.73345441e-09 -4.73345441e-09 4.73345441e-09] [-4.73345441e-09 4.73345441e-09 4.73345441e-09]] stress = [-7.64440186e-11 -7.64440186e-11 -7.64440186e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.6001146638018777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0