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_1959MedCutoff_Rb__MO_147245690895_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 -12.208920 0.6592 BFGS: 1 16:53:25 -12.215585 0.6560 BFGS: 2 16:53:25 -12.250419 0.6388 BFGS: 3 16:53:25 -12.284326 0.6219 BFGS: 4 16:53:25 -12.317321 0.6056 BFGS: 5 16:53:25 -12.349437 0.5892 BFGS: 6 16:53:25 -12.380674 0.5735 BFGS: 7 16:53:25 -12.411057 0.5576 BFGS: 8 16:53:25 -12.440617 0.5428 BFGS: 9 16:53:25 -12.469352 0.5274 BFGS: 10 16:53:25 -12.497275 0.5124 BFGS: 11 16:53:25 -12.524389 0.4980 BFGS: 12 16:53:25 -12.550719 0.4832 BFGS: 13 16:53:25 -12.576267 0.4695 BFGS: 14 16:53:25 -12.601068 0.4553 BFGS: 15 16:53:25 -12.625123 0.4421 BFGS: 16 16:53:25 -12.648448 0.4281 BFGS: 17 16:53:25 -12.671024 0.4146 BFGS: 18 16:53:25 -12.692889 0.4012 BFGS: 19 16:53:25 -12.714084 0.3895 BFGS: 20 16:53:25 -12.734613 0.3771 BFGS: 21 16:53:25 -12.754465 0.3641 BFGS: 22 16:53:25 -12.773620 0.3513 BFGS: 23 16:53:25 -12.792092 0.3387 BFGS: 24 16:53:25 -12.809893 0.3269 BFGS: 25 16:53:25 -12.827080 0.3147 BFGS: 26 16:53:25 -12.843686 0.3045 BFGS: 27 16:53:25 -12.859691 0.2927 BFGS: 28 16:53:25 -12.875070 0.2814 BFGS: 29 16:53:25 -12.889894 0.2715 BFGS: 30 16:53:25 -12.904142 0.2602 BFGS: 31 16:53:25 -12.917791 0.2491 BFGS: 32 16:53:25 -12.930854 0.2382 BFGS: 33 16:53:25 -12.943342 0.2287 BFGS: 34 16:53:25 -12.955343 0.2180 BFGS: 35 16:53:25 -12.966845 0.2088 BFGS: 36 16:53:26 -12.977821 0.1991 BFGS: 37 16:53:26 -12.988260 0.1889 BFGS: 38 16:53:26 -12.998157 0.1788 BFGS: 39 16:53:26 -13.007521 0.1689 BFGS: 40 16:53:26 -13.016362 0.1591 BFGS: 41 16:53:26 -13.024693 0.1498 BFGS: 42 16:53:26 -13.032543 0.1407 BFGS: 43 16:53:26 -13.039905 0.1314 BFGS: 44 16:53:26 -13.046796 0.1225 BFGS: 45 16:53:26 -13.053214 0.1144 BFGS: 46 16:53:26 -13.059204 0.1055 BFGS: 47 16:53:26 -13.064770 0.0976 BFGS: 48 16:53:26 -13.069881 0.0890 BFGS: 49 16:53:26 -13.074547 0.0806 BFGS: 50 16:53:26 -13.078782 0.0724 BFGS: 51 16:53:26 -13.082606 0.0643 BFGS: 52 16:53:26 -13.086013 0.0563 BFGS: 53 16:53:26 -13.089031 0.0488 BFGS: 54 16:53:26 -13.091670 0.0415 BFGS: 55 16:53:26 -13.093920 0.0338 BFGS: 56 16:53:26 -13.095800 0.0288 BFGS: 57 16:53:26 -13.097328 0.0285 BFGS: 58 16:53:26 -13.098518 0.0280 BFGS: 59 16:53:26 -13.099399 0.0274 BFGS: 60 16:53:26 -13.100006 0.0265 BFGS: 61 16:53:26 -13.100441 0.0251 BFGS: 62 16:53:26 -13.100818 0.0237 BFGS: 63 16:53:26 -13.102034 0.0184 BFGS: 64 16:53:26 -13.103697 0.0169 BFGS: 65 16:53:26 -13.105293 0.0166 BFGS: 66 16:53:26 -13.105867 0.0149 BFGS: 67 16:53:26 -13.106029 0.0131 BFGS: 68 16:53:26 -13.106037 0.0129 BFGS: 69 16:53:26 -13.106046 0.0126 BFGS: 70 16:53:26 -13.106066 0.0122 BFGS: 71 16:53:26 -13.106117 0.0112 BFGS: 72 16:53:26 -13.106229 0.0090 BFGS: 73 16:53:26 -13.106433 0.0051 BFGS: 74 16:53:26 -13.106674 0.0036 BFGS: 75 16:53:26 -13.106806 0.0016 BFGS: 76 16:53:26 -13.106831 0.0006 BFGS: 77 16:53:26 -13.106834 0.0001 BFGS: 78 16:53:26 -13.106834 0.0001 BFGS: 79 16:53:26 -13.106834 0.0001 BFGS: 80 16:53:26 -13.106834 0.0001 BFGS: 81 16:53:26 -13.106834 0.0001 BFGS: 82 16:53:26 -13.106834 0.0001 BFGS: 83 16:53:26 -13.106834 0.0001 BFGS: 84 16:53:26 -13.106834 0.0000 BFGS: 85 16:53:26 -13.106834 0.0000 BFGS: 86 16:53:26 -13.106834 0.0000 BFGS: 87 16:53:26 -13.106834 0.0000 BFGS: 88 16:53:26 -13.106834 0.0000 BFGS: 89 16:53:26 -13.106834 0.0000 Minimization converged after 89 steps. Maximum force component: 1.1111671636656514e-10 eV/Angstrom Maximum stress component: 5.622987238947317e-12 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 = [[8.71328619e-01 0.00000000e+00 0.00000000e+00] [1.28671381e-01 0.00000000e+00 1.00000000e+00] [3.78671381e-01 2.50000000e-01 2.50000000e-01] [1.21328619e-01 2.50000000e-01 2.50000000e-01] [8.71328619e-01 5.00000000e-01 5.00000000e-01] [1.28671381e-01 5.00000000e-01 5.00000000e-01] [3.78671381e-01 7.50000000e-01 7.50000000e-01] [1.21328619e-01 7.50000000e-01 7.50000000e-01] [3.71328619e-01 0.00000000e+00 5.00000000e-01] [6.28671381e-01 4.85401135e-33 5.00000000e-01] [8.78671381e-01 2.50000000e-01 7.50000000e-01] [6.21328619e-01 2.50000000e-01 7.50000000e-01] [3.71328619e-01 5.00000000e-01 1.35583887e-33] [6.28671381e-01 5.00000000e-01 1.00000000e+00] [8.78671381e-01 7.50000000e-01 2.50000000e-01] [6.21328619e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([17.59343515068673, 17.646656441163238, 4.778283482134932]) forces = [[-1.11116716e-10 -6.79724481e-33 -1.84052785e-33] [ 1.11116716e-10 3.39862241e-32 0.00000000e+00] [ 1.11116716e-10 -2.71889792e-32 1.84052785e-33] [-1.11116716e-10 6.79724481e-33 -3.68105570e-33] [-1.11116716e-10 2.71889792e-32 -1.84052785e-33] [ 1.11116716e-10 -1.35944896e-32 -5.52158354e-33] [ 1.11116716e-10 7.64690041e-33 1.61046187e-33] [-1.11116716e-10 -3.31365685e-32 4.60131962e-34] [-1.11116716e-10 2.71889792e-32 0.00000000e+00] [ 1.11116716e-10 -2.71889792e-32 -2.76079177e-33] [ 1.11116716e-10 5.43779585e-32 -5.52158354e-33] [-1.11116716e-10 2.71889792e-32 -3.68105570e-33] [-1.11116716e-10 -5.43779585e-32 3.68105570e-33] [ 1.11116716e-10 -2.71889792e-32 3.68105570e-33] [ 1.11116716e-10 -2.54896680e-32 3.68105570e-33] [-1.11116716e-10 2.63393236e-32 2.76079177e-33]] stress = [ 1.00139368e-13 -1.09717390e-12 5.62298724e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.819177123418385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0