element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 14:58:42 2.453092 14.306731 BFGS: 1 14:58:42 2.267319 13.599513 BFGS: 2 14:58:42 1.665175 5.980104 BFGS: 3 14:58:42 1.365122 4.236883 BFGS: 4 14:58:42 1.142569 3.753932 BFGS: 5 14:58:42 0.956591 3.317424 BFGS: 6 14:58:43 0.796169 2.924902 BFGS: 7 14:58:43 0.656524 2.573427 BFGS: 8 14:58:43 0.014198 33.641281 BFGS: 9 14:58:43 -0.275291 0.322244 BFGS: 10 14:58:43 -0.275978 0.130937 BFGS: 11 14:58:43 -0.276885 0.306346 BFGS: 12 14:58:43 -0.277482 0.381809 BFGS: 13 14:58:43 -0.278983 0.338258 BFGS: 14 14:58:43 -0.280731 0.274986 BFGS: 15 14:58:43 -0.293179 0.443096 BFGS: 16 14:58:43 -0.295260 0.256780 BFGS: 17 14:58:43 -0.296220 0.173483 BFGS: 18 14:58:43 -0.297002 0.006731 BFGS: 19 14:58:43 -0.297003 0.000166 BFGS: 20 14:58:43 -0.297003 0.000000 BFGS: 21 14:58:44 -0.297003 0.000000 Minimization converged after 21 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.630785421622822e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.5000000e-01 1.2055870e-34 7.4858912e-01] [7.5000000e-01 0.0000000e+00 2.5141088e-01]] cellpar = Cell([[8.044492276400653, -5.430555477865292e-34, 0.0], [1.1789868110070748e-34, 4.062150481435208, 0.0], [0.0, 0.0, 1.3860050451997026]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-9.53435976e-167 -2.06734008e-098 -1.63078542e-013 0.00000000e+000 0.00000000e+000 -1.52995833e-133] energy per atom = -0.14850154461335807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_oC2_65_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.