element(s): ['Na'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6721039', '7.3193751', '0.22222213'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.22222213]] spacegroup = 166 cell = [[3.6721, 0, 0], [-1.83605, 3.1801318852368, 0], [0, 0, 26.8775]] ========================================= Step Time Energy fmax BFGS: 0 15:58:30 -39.288691 6.1761 BFGS: 1 15:58:30 -40.216767 6.2313 BFGS: 2 15:58:30 -41.151638 6.2747 BFGS: 3 15:58:30 -42.091494 6.3044 BFGS: 4 15:58:30 -43.033898 6.3185 BFGS: 5 15:58:30 -43.976501 6.3165 BFGS: 6 15:58:30 -44.918535 6.3054 BFGS: 7 15:58:30 -45.853546 6.2587 BFGS: 8 15:58:30 -46.779056 6.1891 BFGS: 9 15:58:30 -47.691122 6.0870 BFGS: 10 15:58:30 -48.584561 5.9519 BFGS: 11 15:58:30 -49.455798 5.7863 BFGS: 12 15:58:30 -50.296959 5.5716 BFGS: 13 15:58:30 -51.102540 5.3208 BFGS: 14 15:58:30 -51.864954 5.0062 BFGS: 15 15:58:30 -52.575832 4.6396 BFGS: 16 15:58:30 -53.226930 4.1994 BFGS: 17 15:58:30 -53.806679 3.6848 BFGS: 18 15:58:30 -54.303738 3.0871 BFGS: 19 15:58:30 -54.705535 2.3983 BFGS: 20 15:58:30 -55.002288 1.6370 BFGS: 21 15:58:30 -55.174091 0.7298 BFGS: 22 15:58:30 -55.210943 0.1088 BFGS: 23 15:58:30 -55.211497 0.0150 BFGS: 24 15:58:30 -55.211505 0.0154 BFGS: 25 15:58:30 -55.211519 0.0079 BFGS: 26 15:58:30 -55.211521 0.0021 BFGS: 27 15:58:30 -55.211521 0.0002 BFGS: 28 15:58:30 -55.211521 0.0000 BFGS: 29 15:58:30 -55.211521 0.0000 BFGS: 30 15:58:30 -55.211521 0.0000 BFGS: 31 15:58:30 -55.211521 0.0000 BFGS: 32 15:58:30 -55.211521 0.0000 BFGS: 33 15:58:30 -55.211521 0.0000 Minimization converged after 33 steps. Maximum force component: 1.0333098648625837e-09 eV/Angstrom Maximum stress component: 2.3571402397407003e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 9.41564068e-33 2.46195474e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.34373315e-17 2.82113958e-31 2.22222862e-01] [0.00000000e+00 1.12845583e-30 7.77777138e-01] [6.66666667e-01 3.33333333e-01 5.55556195e-01] [6.66666667e-01 3.33333333e-01 1.11110472e-01] [3.33333333e-01 6.66666667e-01 8.88889528e-01] [3.33333333e-01 6.66666667e-01 4.44443805e-01]] cellpar = Cell([[3.2288303548916835, 3.816752172599156e-16, -6.163623913591227e-16], [-1.6144151774458415, 2.7962491118465196, -3.2273986875531875e-15], [-4.709666612462453e-15, -2.984852686602222e-14, 23.725909994962507]]) forces = [[-1.44482795e-45 -9.15690841e-45 7.27861666e-30] [-4.12807985e-46 -2.61625955e-45 2.07960476e-30] [-1.44482795e-45 -9.15690841e-45 7.27861666e-30] [ 2.05115238e-25 1.29996187e-24 -1.03330986e-09] [-2.05115191e-25 -1.29996179e-24 1.03330986e-09] [ 2.05115332e-25 1.29996186e-24 -1.03330986e-09] [-2.05115199e-25 -1.29996178e-24 1.03330986e-09] [ 2.05115292e-25 1.29996186e-24 -1.03330986e-09] [-2.05115169e-25 -1.29996180e-24 1.03330986e-09]] stress = [ 2.18783995e-11 2.18783995e-11 -2.35714024e-11 -9.12260457e-26 1.53903442e-25 3.62783420e-27] energy per atom = -6.134613454793879 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0