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 11:00:44 -39.288691 6.176062 BFGS: 1 11:00:44 -40.216767 6.231337 BFGS: 2 11:00:44 -41.151638 6.274724 BFGS: 3 11:00:44 -42.091494 6.304441 BFGS: 4 11:00:45 -43.033898 6.318491 BFGS: 5 11:00:45 -43.976501 6.316478 BFGS: 6 11:00:45 -44.918535 6.305356 BFGS: 7 11:00:45 -45.853546 6.258673 BFGS: 8 11:00:45 -46.779056 6.189144 BFGS: 9 11:00:46 -47.691122 6.086971 BFGS: 10 11:00:46 -48.584561 5.951923 BFGS: 11 11:00:46 -49.455798 5.786316 BFGS: 12 11:00:46 -50.296959 5.571562 BFGS: 13 11:00:46 -51.102540 5.320825 BFGS: 14 11:00:46 -51.864954 5.006243 BFGS: 15 11:00:47 -52.575832 4.639642 BFGS: 16 11:00:47 -53.226930 4.199401 BFGS: 17 11:00:47 -53.806679 3.684797 BFGS: 18 11:00:47 -54.303738 3.087091 BFGS: 19 11:00:47 -54.705535 2.398321 BFGS: 20 11:00:48 -55.002288 1.636952 BFGS: 21 11:00:48 -55.174091 0.729846 BFGS: 22 11:00:48 -55.210943 0.108832 BFGS: 23 11:00:48 -55.211497 0.014999 BFGS: 24 11:00:49 -55.211505 0.015426 BFGS: 25 11:00:49 -55.211519 0.007850 BFGS: 26 11:00:49 -55.211521 0.002136 BFGS: 27 11:00:49 -55.211521 0.000202 BFGS: 28 11:00:49 -55.211521 0.000040 BFGS: 29 11:00:50 -55.211521 0.000014 BFGS: 30 11:00:50 -55.211521 0.000003 BFGS: 31 11:00:50 -55.211521 0.000000 BFGS: 32 11:00:50 -55.211521 0.000000 BFGS: 33 11:00:51 -55.211521 0.000000 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