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: EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000 ==== 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 15:06:52 -9.715266 0.198211 BFGS: 1 15:06:52 -9.716834 0.197960 BFGS: 2 15:06:52 -9.744367 0.196427 BFGS: 3 15:06:52 -9.772155 0.199956 BFGS: 4 15:06:52 -9.800546 0.202508 BFGS: 5 15:06:52 -9.829133 0.201641 BFGS: 6 15:06:52 -9.857398 0.197199 BFGS: 7 15:06:52 -9.884821 0.189155 BFGS: 8 15:06:52 -9.910877 0.177477 BFGS: 9 15:06:52 -9.935037 0.162135 BFGS: 10 15:06:52 -9.956767 0.143095 BFGS: 11 15:06:52 -9.975529 0.120320 BFGS: 12 15:06:52 -9.990779 0.093771 BFGS: 13 15:06:52 -10.001969 0.063405 BFGS: 14 15:06:52 -10.008543 0.029176 BFGS: 15 15:06:52 -10.010091 0.003314 BFGS: 16 15:06:52 -10.010108 0.000782 BFGS: 17 15:06:52 -10.010108 0.000661 BFGS: 18 15:06:52 -10.010108 0.000633 BFGS: 19 15:06:52 -10.010108 0.000460 BFGS: 20 15:06:52 -10.010108 0.000509 BFGS: 21 15:06:52 -10.010108 0.000458 BFGS: 22 15:06:52 -10.010109 0.000258 BFGS: 23 15:06:52 -10.010109 0.000099 BFGS: 24 15:06:52 -10.010109 0.000019 BFGS: 25 15:06:52 -10.010109 0.000014 BFGS: 26 15:06:52 -10.010109 0.000014 BFGS: 27 15:06:52 -10.010109 0.000012 BFGS: 28 15:06:52 -10.010109 0.000009 BFGS: 29 15:06:52 -10.010109 0.000004 BFGS: 30 15:06:52 -10.010109 0.000002 BFGS: 31 15:06:52 -10.010109 0.000000 BFGS: 32 15:06:52 -10.010109 0.000000 BFGS: 33 15:06:52 -10.010109 0.000000 Minimization converged after 33 steps. Maximum force component: 4.685269835485192e-09 eV/Angstrom Maximum stress component: 6.609058183893717e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[2.65357594e-33 2.50168495e-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 0.00000000e+00 2.22222222e-01] [0.00000000e+00 0.00000000e+00 7.77777778e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 1.11111111e-01] [3.33333333e-01 6.66666667e-01 8.88888889e-01] [3.33333333e-01 6.66666667e-01 4.44444444e-01]] cellpar = Cell([[3.9390009463449704, -6.890311783378979e-17, -7.044066527087208e-16], [-1.969500473172485, 3.41127488506569, 5.224239226471271e-16], [-5.397349546986539e-15, 1.4467058272273262e-15, 28.94562727947252]]) forces = [[ 4.43516463e-47 -1.18880174e-47 -2.37854935e-31] [ 5.05749325e-34 -5.83989018e-34 3.17139913e-31] [ 4.43516463e-47 -1.18880174e-47 -2.37854935e-31] [ 8.73639351e-25 -2.34170334e-25 -4.68526984e-09] [-8.73639353e-25 2.34170332e-25 4.68526984e-09] [ 8.73639350e-25 -2.34170334e-25 -4.68526984e-09] [-8.73639355e-25 2.34170336e-25 4.68526984e-09] [ 8.73639355e-25 -2.34170334e-25 -4.68526984e-09] [-8.73639354e-25 2.34170332e-25 4.68526984e-09]] stress = [-4.04141152e-11 -4.04141152e-11 6.60905818e-11 2.60452264e-25 -4.49047004e-25 -2.37940382e-26] energy per atom = -1.11223429281406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0