element(s): ['C', 'N'] AFLOW prototype label: A3B4_cP7_215_c_e Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4558', '0.25428553'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0. 0.5 0.5 ] [0.25428553 0.25428553 0.25428553]] spacegroup = 215 cell = [[3.4558, 0, 0], [0, 3.4558, 0], [0, 0, 3.4558]] ========================================= Step Time Energy fmax BFGS: 0 11:14:07 -135.669529 16.070048 BFGS: 1 11:14:07 -138.100962 13.819941 BFGS: 2 11:14:07 -140.064318 12.519086 BFGS: 3 11:14:08 -141.973028 11.643258 BFGS: 4 11:14:08 -143.877351 10.645707 BFGS: 5 11:14:08 -145.823034 9.685570 BFGS: 6 11:14:08 -147.952623 11.180820 BFGS: 7 11:14:08 -150.500557 13.886794 BFGS: 8 11:14:08 -153.710990 16.302020 BFGS: 9 11:14:09 -157.748701 18.372113 BFGS: 10 11:14:09 -162.648353 20.240506 BFGS: 11 11:14:09 -168.421396 22.236827 BFGS: 12 11:14:09 -175.140577 24.615124 BFGS: 13 11:14:09 -182.939373 27.518150 BFGS: 14 11:14:09 -191.979782 30.807058 BFGS: 15 11:14:09 -202.301785 33.759054 BFGS: 16 11:14:10 -213.529802 36.888661 BFGS: 17 11:14:10 -224.191563 38.238375 BFGS: 18 11:14:10 -232.198842 36.298608 BFGS: 19 11:14:10 -237.452014 32.416923 BFGS: 20 11:14:11 -241.806021 28.630719 BFGS: 21 11:14:11 -245.972059 25.649291 BFGS: 22 11:14:11 -249.879301 25.227639 BFGS: 23 11:14:11 -253.254774 21.165027 BFGS: 24 11:14:12 -255.779916 14.716787 BFGS: 25 11:14:12 -257.152766 5.548930 BFGS: 26 11:14:12 -257.303063 0.653549 BFGS: 27 11:14:12 -257.306957 0.112664 BFGS: 28 11:14:13 -257.306974 0.017639 BFGS: 29 11:14:13 -257.306974 0.001432 BFGS: 30 11:14:13 -257.306975 0.000029 BFGS: 31 11:14:13 -257.306975 0.000002 BFGS: 32 11:14:13 -257.306975 0.000000 BFGS: 33 11:14:13 -257.306975 0.000000 Minimization converged after 33 steps. Maximum force component: 2.8663404820234583e-10 eV/Angstrom Maximum stress component: 1.0836174731258401e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.17172639e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.72025178e-01 1.72025178e-01 1.72025178e-01] [8.27974822e-01 8.27974822e-01 1.72025178e-01] [8.27974822e-01 1.72025178e-01 8.27974822e-01] [1.72025178e-01 8.27974822e-01 8.27974822e-01]] cellpar = Cell([[2.828185650908965, 2.401424231676661e-32, 1.1190717736497712e-32], [-4.925352342525738e-33, 2.828185650908965, -6.730156967639259e-18], [1.2255316639540433e-32, -6.73015696763927e-18, 2.828185650908965]]) forces = [[-1.85920424e-31 -5.94945358e-30 1.41577539e-47] [-2.57806405e-62 1.41577539e-47 -5.94945358e-30] [-5.94945358e-30 -5.05170585e-62 -2.35411193e-62] [-2.86634048e-10 -2.86634048e-10 -2.86634048e-10] [ 2.86634048e-10 2.86634048e-10 -2.86634048e-10] [ 2.86634048e-10 -2.86634048e-10 2.86634048e-10] [-2.86634048e-10 2.86634048e-10 2.86634048e-10]] stress = [ 1.08361747e-11 1.08361747e-11 1.08361747e-11 -6.13322868e-27 5.25997079e-31 -1.48544139e-46] energy per atom = -36.75813921474954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0