element(s): ['Ga', 'N'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2456'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.2456, 0, 0], [0, 4.2456, 0], [0, 0, 4.2456]] ========================================= Step Time Energy fmax BFGS: 0 15:40:25 -28.046281 3.604420 BFGS: 1 15:40:25 -28.523147 2.770308 BFGS: 2 15:40:25 -28.882051 2.029685 BFGS: 3 15:40:25 -29.136120 1.370369 BFGS: 4 15:40:25 -29.296558 0.778971 BFGS: 5 15:40:25 -29.372511 0.241575 BFGS: 6 15:40:25 -29.381084 0.013963 BFGS: 7 15:40:25 -29.381113 0.000240 BFGS: 8 15:40:25 -29.381113 0.000000 BFGS: 9 15:40:25 -29.381113 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.800311914721096e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.23307586e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.11653793e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [9.34961378e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.3909477862184465, -2.161613144639013e-32, 2.719359554736246e-33], [-3.540321495028301e-32, 4.3909477862184465, 2.1643643544736463e-17], [1.4180913102635674e-32, 2.1643643544736444e-17, 4.3909477862184465]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.80031191e-13 -3.80031191e-13 -3.80031191e-13 -2.16225438e-29 -7.45848642e-34 -1.17815356e-49] energy per atom = -3.6726391210363074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0