element(s): ['In', '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: ['4.6823'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.6823, 0, 0], [0, 4.6823, 0], [0, 0, 4.6823]] ========================================= Step Time Energy fmax BFGS: 0 15:49:30 -78.600981 13.768675 BFGS: 1 15:49:30 -80.675641 13.887829 BFGS: 2 15:49:30 -82.765500 13.970380 BFGS: 3 15:49:30 -84.864620 14.010217 BFGS: 4 15:49:31 -86.970260 14.069088 BFGS: 5 15:49:31 -89.076587 14.005027 BFGS: 6 15:49:31 -91.169456 13.885009 BFGS: 7 15:49:31 -93.237796 13.679295 BFGS: 8 15:49:31 -95.268885 13.386335 BFGS: 9 15:49:31 -97.248703 12.993445 BFGS: 10 15:49:31 -99.161209 12.486313 BFGS: 11 15:49:31 -100.988080 11.848782 BFGS: 12 15:49:31 -102.708416 11.062614 BFGS: 13 15:49:31 -104.299133 10.117768 BFGS: 14 15:49:31 -105.733311 8.970440 BFGS: 15 15:49:31 -106.979338 7.604450 BFGS: 16 15:49:31 -108.002238 5.990174 BFGS: 17 15:49:31 -108.772141 4.170635 BFGS: 18 15:49:31 -109.236104 1.958918 BFGS: 19 15:49:31 -109.351075 0.160110 BFGS: 20 15:49:31 -109.351773 0.020808 BFGS: 21 15:49:31 -109.351785 0.000092 BFGS: 22 15:49:31 -109.351785 0.000000 BFGS: 23 15:49:32 -109.351785 0.000000 Minimization converged after 23 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5409239641013193e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'In', 'In', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.93709717e-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 0.00000000e+00 0.00000000e+00] [6.62473145e-49 5.00000000e-01 0.00000000e+00] [8.28091431e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.1313539788047935, 1.0796235281177232e-32, 1.941039316060102e-33], [1.5479526631130045e-32, 4.1313539788047935, 6.5693949188902184e-18], [-1.8722345221768733e-33, 6.569394918890218e-18, 4.1313539788047935]]) 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 = [ 1.54092396e-14 1.54092396e-14 1.54092396e-14 -1.78539612e-32 -1.20360614e-34 3.35415566e-54] energy per atom = -13.668973140590525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0