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 11:01:38 -9.715266 0.198211 BFGS: 1 11:01:38 -9.716834 0.197960 BFGS: 2 11:01:38 -9.744367 0.196427 BFGS: 3 11:01:38 -9.772155 0.199956 BFGS: 4 11:01:38 -9.800546 0.202508 BFGS: 5 11:01:38 -9.829133 0.201641 BFGS: 6 11:01:38 -9.857398 0.197199 BFGS: 7 11:01:38 -9.884821 0.189155 BFGS: 8 11:01:39 -9.910877 0.177477 BFGS: 9 11:01:39 -9.935037 0.162135 BFGS: 10 11:01:39 -9.956767 0.143095 BFGS: 11 11:01:39 -9.975529 0.120320 BFGS: 12 11:01:39 -9.990779 0.093771 BFGS: 13 11:01:39 -10.001969 0.063405 BFGS: 14 11:01:39 -10.008543 0.029176 BFGS: 15 11:01:39 -10.010091 0.003314 BFGS: 16 11:01:39 -10.010108 0.000782 BFGS: 17 11:01:39 -10.010108 0.000661 BFGS: 18 11:01:39 -10.010108 0.000633 BFGS: 19 11:01:39 -10.010108 0.000460 BFGS: 20 11:01:40 -10.010108 0.000509 BFGS: 21 11:01:40 -10.010108 0.000458 BFGS: 22 11:01:40 -10.010109 0.000258 BFGS: 23 11:01:40 -10.010109 0.000099 BFGS: 24 11:01:40 -10.010109 0.000019 BFGS: 25 11:01:40 -10.010109 0.000014 BFGS: 26 11:01:40 -10.010109 0.000014 BFGS: 27 11:01:40 -10.010109 0.000012 BFGS: 28 11:01:40 -10.010109 0.000009 BFGS: 29 11:01:40 -10.010109 0.000004 BFGS: 30 11:01:41 -10.010109 0.000002 BFGS: 31 11:01:41 -10.010109 0.000000 BFGS: 32 11:01:41 -10.010109 0.000000 BFGS: 33 11:01:41 -10.010109 0.000000 Minimization converged after 33 steps. Maximum force component: 4.685270964314983e-09 eV/Angstrom Maximum stress component: 6.609054008356108e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 3.45805105e-32] [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([[3.939000946344972, -4.949334860852435e-17, -8.352449273346927e-16], [-1.9695004731724859, 3.4112748850656898, 6.532621972730987e-16], [-6.356666482275001e-15, 2.0005677180542885e-15, 28.945627279472507]]) forces = [[-1.34866487e-33 1.09764574e-47 1.58569957e-31] [ 4.04599460e-33 -4.67191214e-33 6.93743560e-32] [-2.69732973e-33 1.09934033e-47 1.58569957e-31] [ 1.02891896e-24 -3.23820991e-25 -4.68527096e-09] [-1.02891896e-24 3.23820991e-25 4.68527096e-09] [ 1.02891896e-24 -3.23820991e-25 -4.68527096e-09] [-1.02891896e-24 3.23820991e-25 4.68527096e-09] [ 1.02891896e-24 -3.23820991e-25 -4.68527096e-09] [-1.02891896e-24 3.23820991e-25 4.68527096e-09]] stress = [-4.04141068e-11 -4.04141068e-11 6.60905401e-11 3.06751493e-25 -5.29239624e-25 -3.55934631e-27] 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