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 16:07:29 -39.288691 6.176062 BFGS: 1 16:07:29 -40.216767 6.231337 BFGS: 2 16:07:29 -41.151638 6.274724 BFGS: 3 16:07:29 -42.091494 6.304441 BFGS: 4 16:07:29 -43.033898 6.318491 BFGS: 5 16:07:29 -43.976501 6.316478 BFGS: 6 16:07:29 -44.918535 6.305356 BFGS: 7 16:07:29 -45.853546 6.258673 BFGS: 8 16:07:29 -46.779056 6.189144 BFGS: 9 16:07:29 -47.691122 6.086971 BFGS: 10 16:07:30 -48.584561 5.951923 BFGS: 11 16:07:30 -49.455798 5.786316 BFGS: 12 16:07:30 -50.296959 5.571562 BFGS: 13 16:07:30 -51.102540 5.320825 BFGS: 14 16:07:30 -51.864954 5.006243 BFGS: 15 16:07:30 -52.575832 4.639642 BFGS: 16 16:07:30 -53.226930 4.199401 BFGS: 17 16:07:30 -53.806679 3.684797 BFGS: 18 16:07:30 -54.303738 3.087091 BFGS: 19 16:07:30 -54.705535 2.398321 BFGS: 20 16:07:31 -55.002288 1.636952 BFGS: 21 16:07:31 -55.174091 0.729846 BFGS: 22 16:07:31 -55.210943 0.108832 BFGS: 23 16:07:31 -55.211497 0.014999 BFGS: 24 16:07:31 -55.211505 0.015426 BFGS: 25 16:07:31 -55.211519 0.007850 BFGS: 26 16:07:31 -55.211521 0.002136 BFGS: 27 16:07:31 -55.211521 0.000202 BFGS: 28 16:07:31 -55.211521 0.000040 BFGS: 29 16:07:31 -55.211521 0.000014 BFGS: 30 16:07:31 -55.211521 0.000003 BFGS: 31 16:07:31 -55.211521 0.000000 BFGS: 32 16:07:31 -55.211521 0.000000 BFGS: 33 16:07:31 -55.211521 0.000000 Minimization converged after 33 steps. Maximum force component: 1.0332943034851373e-09 eV/Angstrom Maximum stress component: 2.3571414836178985e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 3.93745678e-33 0.00000000e+00] [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 0.00000000e+00 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([[3.2288303548916826, 2.231593185305368e-16, -5.198171611554446e-16], [-1.614415177445841, 2.796249111846519, -3.3239439177567216e-15], [-4.000972640679371e-15, -3.0257691521402835e-14, 23.72590999496251]]) forces = [[-1.76881808e-32 1.32483915e-45 -1.03980238e-30] [ 1.76881808e-32 1.22251154e-48 -2.84766275e-48] [ 1.75345050e-46 1.32606166e-45 -1.03980238e-30] [ 1.74247478e-25 1.31776196e-24 -1.03329430e-09] [-1.74247410e-25 -1.31776199e-24 1.03329430e-09] [ 1.74247626e-25 1.31776187e-24 -1.03329430e-09] [-1.74247485e-25 -1.31776196e-24 1.03329430e-09] [ 1.74247467e-25 1.31776199e-24 -1.03329430e-09] [-1.74247591e-25 -1.31776190e-24 1.03329430e-09]] stress = [ 2.18770628e-11 2.18770628e-11 -2.35714148e-11 -7.62177941e-26 1.27905180e-25 -1.14460689e-26] 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