element(s): ['Ga'] AFLOW prototype label: A_cI12_220_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0491'] model name: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.375 0. 0.25 ]] spacegroup = 220 cell = [[6.0491, 0, 0], [0, 6.0491, 0], [0, 0, 6.0491]] ========================================= Step Time Energy fmax BFGS: 0 16:31:41 -6.566860 3.428792 BFGS: 1 16:31:41 -7.075627 3.493250 BFGS: 2 16:31:41 -7.603607 3.543877 BFGS: 3 16:31:41 -8.137993 3.578561 BFGS: 4 16:31:41 -8.676351 3.596763 BFGS: 5 16:31:41 -9.216175 3.598026 BFGS: 6 16:31:42 -9.754893 3.581964 BFGS: 7 16:31:42 -10.289883 3.548273 BFGS: 8 16:31:42 -10.818482 3.496713 BFGS: 9 16:31:42 -11.337995 3.427112 BFGS: 10 16:31:42 -11.845709 3.339396 BFGS: 11 16:31:42 -12.338912 3.233645 BFGS: 12 16:31:42 -12.814919 3.110212 BFGS: 13 16:31:42 -13.271125 2.969779 BFGS: 14 16:31:42 -13.705052 2.813342 BFGS: 15 16:31:43 -14.114386 2.642067 BFGS: 16 16:31:43 -14.496986 2.457054 BFGS: 17 16:31:43 -14.850857 2.259117 BFGS: 18 16:31:43 -15.174090 2.048543 BFGS: 19 16:31:43 -15.464773 1.825003 BFGS: 20 16:31:43 -15.720893 1.587482 BFGS: 21 16:31:43 -15.940237 1.334324 BFGS: 22 16:31:44 -16.120299 1.063322 BFGS: 23 16:31:44 -16.258210 0.771834 BFGS: 24 16:31:44 -16.350679 0.456938 BFGS: 25 16:31:44 -16.393967 0.115559 BFGS: 26 16:31:44 -16.396749 0.006551 BFGS: 27 16:31:44 -16.396758 0.000089 BFGS: 28 16:31:44 -16.396758 0.000000 BFGS: 29 16:31:44 -16.396758 0.000000 Minimization converged after 29 steps. Maximum force component: 4.891397511341909e-31 eV/Angstrom Maximum stress component: 4.6392361551247925e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.54461107e-32] [7.50000000e-01 1.25000000e-01 3.27429074e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[5.411417883235583, 4.717874808390713e-33, 1.0903919648519222e-32], [-7.080064962935555e-33, 5.411417883235583, -8.388748685102165e-18], [7.338088361338496e-33, -8.388748685102163e-18, 5.411417883235583]]) forces = [[ 1.11168125e-31 1.18116133e-31 4.44672501e-32] [-4.89139751e-31 2.22336251e-32 8.89345002e-32] [ 1.44518563e-31 3.11270751e-31 6.67008752e-32] [-6.59379657e-66 1.77869000e-31 1.66752188e-31] [-4.44672501e-32 -2.22336251e-31 1.33401750e-31] [ 8.89345002e-32 -4.89139751e-31 8.61552971e-32] [ 2.89037126e-31 8.89345002e-32 -8.89345002e-32] [-2.00102625e-31 -1.77869000e-31 8.89345002e-32] [ 1.11168125e-31 -2.22336251e-32 3.44664369e-50] [ 8.89345002e-32 8.89345002e-32 -2.44569876e-31] [-8.33760939e-32 1.11168125e-31 -1.33401750e-31] [ 1.25064141e-31 1.72332184e-49 -1.11168125e-31]] stress = [-4.63923616e-14 -4.63923616e-14 -4.63923616e-14 2.37151261e-29 3.50765659e-34 -8.90976718e-50] energy per atom = -1.3663964741925325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0