element(s): ['Rb'] AFLOW prototype label: A_oF16_70_e Parameter names: ['a', 'b/a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.1117', '0.99811825', '0.23506723', '0.75205175'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Rb__MO_908110223949_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0.87294825 0. 0. ]] spacegroup = 70 cell = [[17.1117, 0, 0], [0, 17.0795, 0], [0, 0, 4.0224]] ========================================= Step Time Energy fmax BFGS: 0 16:53:25 -12.569949 0.6366 BFGS: 1 16:53:25 -12.576045 0.6336 BFGS: 2 16:53:25 -12.609039 0.6170 BFGS: 3 16:53:25 -12.641155 0.6007 BFGS: 4 16:53:26 -12.672404 0.5846 BFGS: 5 16:53:26 -12.702804 0.5687 BFGS: 6 16:53:26 -12.732365 0.5531 BFGS: 7 16:53:26 -12.761107 0.5380 BFGS: 8 16:53:26 -12.789040 0.5228 BFGS: 9 16:53:26 -12.816172 0.5078 BFGS: 10 16:53:26 -12.842515 0.4931 BFGS: 11 16:53:26 -12.868080 0.4787 BFGS: 12 16:53:26 -12.892889 0.4644 BFGS: 13 16:53:26 -12.916945 0.4503 BFGS: 14 16:53:26 -12.940257 0.4364 BFGS: 15 16:53:26 -12.962840 0.4227 BFGS: 16 16:53:26 -12.984705 0.4092 BFGS: 17 16:53:26 -13.005860 0.3959 BFGS: 18 16:53:26 -13.026318 0.3830 BFGS: 19 16:53:26 -13.046105 0.3704 BFGS: 20 16:53:26 -13.065224 0.3577 BFGS: 21 16:53:26 -13.083678 0.3452 BFGS: 22 16:53:26 -13.101479 0.3329 BFGS: 23 16:53:26 -13.118639 0.3207 BFGS: 24 16:53:26 -13.135166 0.3088 BFGS: 25 16:53:26 -13.151085 0.2973 BFGS: 26 16:53:26 -13.166392 0.2856 BFGS: 27 16:53:26 -13.181094 0.2742 BFGS: 28 16:53:26 -13.195206 0.2630 BFGS: 29 16:53:26 -13.208733 0.2519 BFGS: 30 16:53:26 -13.221685 0.2411 BFGS: 31 16:53:26 -13.234075 0.2303 BFGS: 32 16:53:26 -13.245915 0.2198 BFGS: 33 16:53:26 -13.257216 0.2095 BFGS: 34 16:53:26 -13.267983 0.1994 BFGS: 35 16:53:26 -13.278224 0.1893 BFGS: 36 16:53:26 -13.287949 0.1795 BFGS: 37 16:53:26 -13.297165 0.1696 BFGS: 38 16:53:26 -13.305877 0.1600 BFGS: 39 16:53:26 -13.314097 0.1506 BFGS: 40 16:53:26 -13.321833 0.1412 BFGS: 41 16:53:26 -13.329092 0.1320 BFGS: 42 16:53:26 -13.335880 0.1229 BFGS: 43 16:53:26 -13.342207 0.1140 BFGS: 44 16:53:26 -13.348086 0.1053 BFGS: 45 16:53:26 -13.353521 0.0967 BFGS: 46 16:53:26 -13.358524 0.0883 BFGS: 47 16:53:26 -13.363102 0.0801 BFGS: 48 16:53:26 -13.367270 0.0719 BFGS: 49 16:53:26 -13.371031 0.0639 BFGS: 50 16:53:26 -13.374395 0.0560 BFGS: 51 16:53:26 -13.377368 0.0482 BFGS: 52 16:53:26 -13.379960 0.0406 BFGS: 53 16:53:26 -13.382184 0.0332 BFGS: 54 16:53:26 -13.384054 0.0299 BFGS: 55 16:53:26 -13.385582 0.0295 BFGS: 56 16:53:26 -13.386783 0.0290 BFGS: 57 16:53:26 -13.387682 0.0284 BFGS: 58 16:53:26 -13.388327 0.0275 BFGS: 59 16:53:26 -13.388800 0.0261 BFGS: 60 16:53:26 -13.389231 0.0244 BFGS: 61 16:53:26 -13.390286 0.0199 BFGS: 62 16:53:26 -13.391963 0.0184 BFGS: 63 16:53:26 -13.393690 0.0161 BFGS: 64 16:53:26 -13.394393 0.0148 BFGS: 65 16:53:27 -13.394650 0.0132 BFGS: 66 16:53:27 -13.394666 0.0128 BFGS: 67 16:53:27 -13.394671 0.0126 BFGS: 68 16:53:27 -13.394689 0.0122 BFGS: 69 16:53:27 -13.394726 0.0113 BFGS: 70 16:53:27 -13.394818 0.0094 BFGS: 71 16:53:27 -13.394987 0.0058 BFGS: 72 16:53:27 -13.395204 0.0035 BFGS: 73 16:53:27 -13.395336 0.0017 BFGS: 74 16:53:27 -13.395365 0.0011 BFGS: 75 16:53:27 -13.395367 0.0007 BFGS: 76 16:53:27 -13.395367 0.0008 BFGS: 77 16:53:27 -13.395367 0.0008 BFGS: 78 16:53:27 -13.395367 0.0008 BFGS: 79 16:53:27 -13.395367 0.0008 BFGS: 80 16:53:27 -13.395368 0.0007 BFGS: 81 16:53:27 -13.395368 0.0005 BFGS: 82 16:53:27 -13.395369 0.0002 BFGS: 83 16:53:27 -13.395369 0.0001 BFGS: 84 16:53:27 -13.395369 0.0000 BFGS: 85 16:53:27 -13.395369 0.0000 BFGS: 86 16:53:27 -13.395369 0.0000 BFGS: 87 16:53:27 -13.395369 0.0000 Minimization converged after 87 steps. Maximum force component: 6.890297377206585e-12 eV/Angstrom Maximum stress component: 1.514273862932981e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[8.71338276e-01 0.00000000e+00 6.30249745e-33] [1.28661724e-01 2.37997446e-33 1.00000000e+00] [3.78661724e-01 2.50000000e-01 2.50000000e-01] [1.21338276e-01 2.50000000e-01 2.50000000e-01] [8.71338276e-01 5.00000000e-01 5.00000000e-01] [1.28661724e-01 5.00000000e-01 5.00000000e-01] [3.78661724e-01 7.50000000e-01 7.50000000e-01] [1.21338276e-01 7.50000000e-01 7.50000000e-01] [3.71338276e-01 0.00000000e+00 5.00000000e-01] [6.28661724e-01 0.00000000e+00 5.00000000e-01] [8.78661724e-01 2.50000000e-01 7.50000000e-01] [6.21338276e-01 2.50000000e-01 7.50000000e-01] [3.71338276e-01 5.00000000e-01 6.71014576e-33] [6.28661724e-01 5.00000000e-01 1.00000000e+00] [8.78661724e-01 7.50000000e-01 2.50000000e-01] [6.21338276e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([17.49251229180157, 17.542726103734662, 4.751790115809527]) forces = [[-6.89029738e-12 0.00000000e+00 -3.66064595e-33] [ 6.89029738e-12 5.40576984e-32 -3.66064595e-33] [ 6.89029738e-12 8.10865476e-32 3.66064595e-33] [-6.89029738e-12 2.70288492e-32 3.66064595e-33] [-6.89029738e-12 0.00000000e+00 0.00000000e+00] [ 6.89029738e-12 0.00000000e+00 0.00000000e+00] [ 6.89029738e-12 0.00000000e+00 3.66064595e-33] [-6.89029738e-12 0.00000000e+00 3.66064595e-33] [-6.89029738e-12 -5.40576984e-32 3.66064595e-33] [ 6.89029738e-12 -5.40576984e-32 0.00000000e+00] [ 6.89029738e-12 5.40576984e-32 -5.49096892e-33] [-6.89029738e-12 8.10865476e-32 -3.66064595e-33] [-6.89029738e-12 -5.40576984e-32 7.32129190e-33] [ 6.89029738e-12 5.40576984e-32 0.00000000e+00] [ 6.89029738e-12 -5.40576984e-32 -3.66064595e-33] [-6.89029738e-12 0.00000000e+00 0.00000000e+00]] stress = [-1.51427386e-11 -2.10956619e-12 5.75932315e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8372105601091092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0