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 17:04:17 -12.569949 0.636633 BFGS: 1 17:04:17 -12.576045 0.633582 BFGS: 2 17:04:18 -12.609039 0.617037 BFGS: 3 17:04:18 -12.641155 0.600658 BFGS: 4 17:04:18 -12.672404 0.584597 BFGS: 5 17:04:18 -12.702804 0.568738 BFGS: 6 17:04:18 -12.732365 0.553097 BFGS: 7 17:04:18 -12.761107 0.537955 BFGS: 8 17:04:19 -12.789040 0.522772 BFGS: 9 17:04:19 -12.816172 0.507797 BFGS: 10 17:04:19 -12.842515 0.493075 BFGS: 11 17:04:19 -12.868080 0.478677 BFGS: 12 17:04:19 -12.892889 0.464431 BFGS: 13 17:04:19 -12.916945 0.450291 BFGS: 14 17:04:19 -12.940257 0.436362 BFGS: 15 17:04:19 -12.962840 0.422712 BFGS: 16 17:04:20 -12.984705 0.409238 BFGS: 17 17:04:20 -13.005860 0.395918 BFGS: 18 17:04:20 -13.026318 0.382961 BFGS: 19 17:04:21 -13.046105 0.370361 BFGS: 20 17:04:21 -13.065224 0.357655 BFGS: 21 17:04:21 -13.083678 0.345158 BFGS: 22 17:04:21 -13.101479 0.332866 BFGS: 23 17:04:21 -13.118639 0.320695 BFGS: 24 17:04:22 -13.135166 0.308782 BFGS: 25 17:04:22 -13.151085 0.297278 BFGS: 26 17:04:22 -13.166392 0.285634 BFGS: 27 17:04:22 -13.181094 0.274166 BFGS: 28 17:04:23 -13.195206 0.262985 BFGS: 29 17:04:23 -13.208733 0.251909 BFGS: 30 17:04:23 -13.221685 0.241072 BFGS: 31 17:04:23 -13.234075 0.230343 BFGS: 32 17:04:24 -13.245915 0.219819 BFGS: 33 17:04:24 -13.257216 0.209525 BFGS: 34 17:04:24 -13.267983 0.199402 BFGS: 35 17:04:24 -13.278224 0.189259 BFGS: 36 17:04:25 -13.287949 0.179471 BFGS: 37 17:04:25 -13.297165 0.169642 BFGS: 38 17:04:25 -13.305877 0.159977 BFGS: 39 17:04:25 -13.314097 0.150573 BFGS: 40 17:04:25 -13.321833 0.141211 BFGS: 41 17:04:25 -13.329092 0.131990 BFGS: 42 17:04:25 -13.335880 0.122915 BFGS: 43 17:04:25 -13.342207 0.114029 BFGS: 44 17:04:25 -13.348086 0.105311 BFGS: 45 17:04:25 -13.353521 0.096670 BFGS: 46 17:04:25 -13.358524 0.088265 BFGS: 47 17:04:25 -13.363102 0.080082 BFGS: 48 17:04:26 -13.367270 0.071925 BFGS: 49 17:04:26 -13.371031 0.063874 BFGS: 50 17:04:26 -13.374395 0.056011 BFGS: 51 17:04:26 -13.377368 0.048229 BFGS: 52 17:04:26 -13.379960 0.040561 BFGS: 53 17:04:27 -13.382184 0.033197 BFGS: 54 17:04:27 -13.384054 0.029857 BFGS: 55 17:04:27 -13.385582 0.029505 BFGS: 56 17:04:27 -13.386783 0.029030 BFGS: 57 17:04:27 -13.387682 0.028380 BFGS: 58 17:04:28 -13.388327 0.027462 BFGS: 59 17:04:28 -13.388800 0.026082 BFGS: 60 17:04:28 -13.389231 0.024385 BFGS: 61 17:04:28 -13.390286 0.019851 BFGS: 62 17:04:28 -13.391963 0.018381 BFGS: 63 17:04:28 -13.393690 0.016100 BFGS: 64 17:04:28 -13.394393 0.014799 BFGS: 65 17:04:29 -13.394650 0.013217 BFGS: 66 17:04:29 -13.394666 0.012763 BFGS: 67 17:04:29 -13.394671 0.012618 BFGS: 68 17:04:29 -13.394689 0.012179 BFGS: 69 17:04:29 -13.394726 0.011344 BFGS: 70 17:04:29 -13.394818 0.009380 BFGS: 71 17:04:29 -13.394987 0.005807 BFGS: 72 17:04:29 -13.395204 0.003487 BFGS: 73 17:04:29 -13.395336 0.001736 BFGS: 74 17:04:29 -13.395365 0.001134 BFGS: 75 17:04:29 -13.395367 0.000723 BFGS: 76 17:04:30 -13.395367 0.000773 BFGS: 77 17:04:30 -13.395367 0.000782 BFGS: 78 17:04:30 -13.395367 0.000798 BFGS: 79 17:04:30 -13.395367 0.000785 BFGS: 80 17:04:30 -13.395368 0.000689 BFGS: 81 17:04:30 -13.395368 0.000452 BFGS: 82 17:04:30 -13.395369 0.000174 BFGS: 83 17:04:30 -13.395369 0.000080 BFGS: 84 17:04:30 -13.395369 0.000012 BFGS: 85 17:04:30 -13.395369 0.000001 BFGS: 86 17:04:30 -13.395369 0.000000 BFGS: 87 17:04:30 -13.395369 0.000000 Minimization converged after 87 steps. Maximum force component: 6.889319301866633e-12 eV/Angstrom Maximum stress component: 1.5142729047974754e-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 6.69982028e-33] [1.28661724e-01 0.00000000e+00 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 1.44470863e-33 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 0.00000000e+00] [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 = [[-6.88931930e-12 2.36502431e-32 -6.86371116e-33] [ 6.88931930e-12 -3.37860615e-32 0.00000000e+00] [ 6.88931930e-12 -1.35144246e-32 -1.83032297e-33] [-6.88931930e-12 -1.35144246e-32 -1.83032297e-33] [-6.88931930e-12 2.70288492e-32 1.83032297e-33] [ 6.88931930e-12 2.70288492e-32 1.83032297e-33] [ 6.88931930e-12 -2.36502431e-32 6.74931597e-33] [-6.88931930e-12 3.37860615e-32 3.66064595e-33] [-6.88931930e-12 -1.68930308e-32 0.00000000e+00] [ 6.88931930e-12 -4.73004861e-32 1.83032297e-33] [ 6.88931930e-12 1.35144246e-31 1.83032297e-33] [-6.88931930e-12 4.05432738e-32 1.83032297e-33] [-6.88931930e-12 -1.08115397e-31 0.00000000e+00] [ 6.88931930e-12 -5.40576984e-32 0.00000000e+00] [ 6.88931930e-12 1.68930308e-32 -9.15161487e-34] [-6.88931930e-12 4.73004861e-32 -9.15161487e-33]] stress = [-1.51427290e-11 -2.10957442e-12 5.75932057e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8372105601091091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0