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 10:33:52 -135.669529 16.070048 BFGS: 1 10:33:53 -138.100962 13.819941 BFGS: 2 10:33:54 -140.064318 12.519086 BFGS: 3 10:33:55 -141.973028 11.643258 BFGS: 4 10:33:55 -143.877351 10.645707 BFGS: 5 10:33:57 -145.823034 9.685570 BFGS: 6 10:33:57 -147.952623 11.180820 BFGS: 7 10:33:58 -150.500557 13.886794 BFGS: 8 10:33:58 -153.710990 16.302020 BFGS: 9 10:33:59 -157.748701 18.372113 BFGS: 10 10:33:59 -162.648353 20.240506 BFGS: 11 10:34:00 -168.421396 22.236827 BFGS: 12 10:34:00 -175.140577 24.615124 BFGS: 13 10:34:01 -182.939373 27.518150 BFGS: 14 10:34:02 -191.979782 30.807058 BFGS: 15 10:34:03 -202.301785 33.759054 BFGS: 16 10:34:03 -213.529802 36.888661 BFGS: 17 10:34:04 -224.191563 38.238375 BFGS: 18 10:34:04 -232.198842 36.298608 BFGS: 19 10:34:05 -237.452014 32.416923 BFGS: 20 10:34:05 -241.806021 28.630719 BFGS: 21 10:34:06 -245.972059 25.649291 BFGS: 22 10:34:07 -249.879301 25.227639 BFGS: 23 10:34:07 -253.254774 21.165027 BFGS: 24 10:34:07 -255.779916 14.716787 BFGS: 25 10:34:08 -257.152766 5.548930 BFGS: 26 10:34:08 -257.303063 0.653549 BFGS: 27 10:34:08 -257.306957 0.112664 BFGS: 28 10:34:09 -257.306974 0.017639 BFGS: 29 10:34:09 -257.306974 0.001432 BFGS: 30 10:34:10 -257.306975 0.000029 BFGS: 31 10:34:10 -257.306975 0.000002 BFGS: 32 10:34:11 -257.306975 0.000000 BFGS: 33 10:34:11 -257.306975 0.000000 Minimization converged after 33 steps. Maximum force component: 2.870678271554966e-10 eV/Angstrom Maximum stress component: 1.0844489815447613e-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 5.44781760e-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, -1.0448391661639027e-32, -4.68956400182795e-33], [-5.566158371824678e-33, 2.828185650908965, -1.0814336127742364e-17], [-7.023565140170535e-33, -1.081433612774236e-17, 2.828185650908965]]) forces = [[ 7.38748794e-63 1.13746760e-47 -2.97472679e-30] [-2.97472679e-30 1.09897703e-62 4.93255160e-63] [ 5.85456631e-63 -2.97472679e-30 1.13746760e-47] [-2.87067827e-10 -2.87067827e-10 -2.87067827e-10] [ 2.87067827e-10 2.87067827e-10 -2.87067827e-10] [ 2.87067827e-10 -2.87067827e-10 2.87067827e-10] [-2.87067827e-10 2.87067827e-10 2.87067827e-10]] stress = [ 1.08444898e-11 1.08444898e-11 1.08444898e-11 -7.92560631e-28 -5.83612526e-60 1.63349273e-60] 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