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: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== 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 16:36:34 -2.494489 3.7942 BFGS: 1 16:36:34 -2.975361 3.8989 BFGS: 2 16:36:34 -3.464763 3.8699 BFGS: 3 16:36:34 -3.937735 3.6885 BFGS: 4 16:36:34 -4.365308 3.3566 BFGS: 5 16:36:34 -4.722492 2.8944 BFGS: 6 16:36:34 -4.995475 2.3321 BFGS: 7 16:36:34 -5.183825 1.6999 BFGS: 8 16:36:34 -5.297622 1.0252 BFGS: 9 16:36:34 -5.353923 0.4986 BFGS: 10 16:36:34 -5.375037 0.6362 BFGS: 11 16:36:34 -5.391814 0.4723 BFGS: 12 16:36:34 -5.397755 0.2048 BFGS: 13 16:36:34 -5.398649 0.1020 BFGS: 14 16:36:34 -5.399214 0.0772 BFGS: 15 16:36:34 -5.400571 0.1132 BFGS: 16 16:36:34 -5.402066 0.1059 BFGS: 17 16:36:34 -5.403061 0.0714 BFGS: 18 16:36:34 -5.403264 0.0415 BFGS: 19 16:36:34 -5.403308 0.0318 BFGS: 20 16:36:34 -5.403382 0.0459 BFGS: 21 16:36:34 -5.403601 0.0821 BFGS: 22 16:36:34 -5.404786 0.2539 BFGS: 23 16:36:34 -5.405815 0.4919 BFGS: 24 16:36:34 -5.408075 0.5437 BFGS: 25 16:36:34 -5.413462 0.7152 BFGS: 26 16:36:34 -5.418247 0.8639 BFGS: 27 16:36:34 -5.420913 1.0360 BFGS: 28 16:36:34 -5.421934 1.1029 BFGS: 29 16:36:34 -5.423798 1.2568 BFGS: 30 16:36:34 -5.429182 1.3628 BFGS: 31 16:36:34 -5.438038 1.4577 BFGS: 32 16:36:34 -5.451189 1.5006 BFGS: 33 16:36:34 -5.468328 1.4955 BFGS: 34 16:36:34 -5.489874 1.4228 BFGS: 35 16:36:35 -5.516280 1.2570 BFGS: 36 16:36:35 -5.547400 0.9399 BFGS: 37 16:36:35 -5.578868 0.2631 BFGS: 38 16:36:35 -5.583644 0.0937 BFGS: 39 16:36:35 -5.584666 0.0452 BFGS: 40 16:36:35 -5.584562 0.0783 BFGS: 41 16:36:35 -5.584851 0.0239 BFGS: 42 16:36:35 -5.584864 0.0134 BFGS: 43 16:36:35 -5.584878 0.0002 BFGS: 44 16:36:35 -5.584878 0.0000 BFGS: 45 16:36:35 -5.584878 0.0000 BFGS: 46 16:36:35 -5.584878 0.0000 BFGS: 47 16:36:35 -5.584878 0.0000 Minimization converged after 47 steps. Maximum force component: 9.399957531103231e-10 eV/Angstrom Maximum stress component: 1.974669701023581e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[9.06541243e-35 1.31551775e-01 2.50000000e-01] [3.63518313e-35 8.68448225e-01 7.50000000e-01] [5.00000000e-01 6.31551775e-01 2.50000000e-01] [5.00000000e-01 3.68448225e-01 7.50000000e-01]] cellpar = Cell([[2.508831332474714, -4.302580085427731e-36, 0.0], [-6.943458016086364e-36, 8.32554200503526, 0.0], [0.0, 0.0, 2.5916293946903988]]) forces = [[ 5.79820007e-33 9.39995753e-10 1.59721493e-32] [-1.93273336e-33 -9.39995753e-10 -4.79164479e-32] [-7.83951488e-46 9.39995753e-10 -4.79164479e-32] [ 7.83951488e-46 -9.39995753e-10 -3.19442986e-32]] stress = [ 1.64804468e-11 -1.17239452e-10 -1.97466970e-10 0.00000000e+00 0.00000000e+00 1.09050526e-45] energy per atom = -1.3962194022609418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0