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 17:04:16 -12.208920 0.659212 BFGS: 1 17:04:16 -12.215585 0.655952 BFGS: 2 17:04:16 -12.250419 0.638800 BFGS: 3 17:04:16 -12.284326 0.621906 BFGS: 4 17:04:16 -12.317321 0.605626 BFGS: 5 17:04:17 -12.349437 0.589227 BFGS: 6 17:04:17 -12.380674 0.573545 BFGS: 7 17:04:17 -12.411057 0.557622 BFGS: 8 17:04:17 -12.440617 0.542831 BFGS: 9 17:04:17 -12.469352 0.527367 BFGS: 10 17:04:17 -12.497275 0.512440 BFGS: 11 17:04:17 -12.524389 0.498034 BFGS: 12 17:04:17 -12.550719 0.483239 BFGS: 13 17:04:18 -12.576267 0.469477 BFGS: 14 17:04:18 -12.601068 0.455348 BFGS: 15 17:04:18 -12.625123 0.442080 BFGS: 16 17:04:18 -12.648448 0.428114 BFGS: 17 17:04:18 -12.671024 0.414567 BFGS: 18 17:04:18 -12.692889 0.401228 BFGS: 19 17:04:19 -12.714084 0.389520 BFGS: 20 17:04:19 -12.734613 0.377131 BFGS: 21 17:04:19 -12.754465 0.364131 BFGS: 22 17:04:19 -12.773620 0.351333 BFGS: 23 17:04:19 -12.792092 0.338732 BFGS: 24 17:04:20 -12.809893 0.326888 BFGS: 25 17:04:20 -12.827080 0.314719 BFGS: 26 17:04:20 -12.843686 0.304500 BFGS: 27 17:04:20 -12.859691 0.292722 BFGS: 28 17:04:21 -12.875070 0.281403 BFGS: 29 17:04:21 -12.889894 0.271509 BFGS: 30 17:04:22 -12.904142 0.260226 BFGS: 31 17:04:22 -12.917791 0.249123 BFGS: 32 17:04:22 -12.930854 0.238195 BFGS: 33 17:04:22 -12.943342 0.228732 BFGS: 34 17:04:22 -12.955343 0.218023 BFGS: 35 17:04:22 -12.966845 0.208784 BFGS: 36 17:04:22 -12.977821 0.199137 BFGS: 37 17:04:23 -12.988260 0.188891 BFGS: 38 17:04:23 -12.998157 0.178809 BFGS: 39 17:04:23 -13.007521 0.168890 BFGS: 40 17:04:23 -13.016362 0.159131 BFGS: 41 17:04:23 -13.024693 0.149794 BFGS: 42 17:04:23 -13.032543 0.140652 BFGS: 43 17:04:24 -13.039905 0.131398 BFGS: 44 17:04:24 -13.046796 0.122456 BFGS: 45 17:04:24 -13.053214 0.114402 BFGS: 46 17:04:25 -13.059204 0.105533 BFGS: 47 17:04:25 -13.064770 0.097607 BFGS: 48 17:04:25 -13.069881 0.089012 BFGS: 49 17:04:25 -13.074547 0.080564 BFGS: 50 17:04:25 -13.078782 0.072447 BFGS: 51 17:04:26 -13.082606 0.064287 BFGS: 52 17:04:26 -13.086013 0.056271 BFGS: 53 17:04:26 -13.089031 0.048802 BFGS: 54 17:04:26 -13.091670 0.041453 BFGS: 55 17:04:27 -13.093920 0.033848 BFGS: 56 17:04:27 -13.095800 0.028825 BFGS: 57 17:04:27 -13.097328 0.028459 BFGS: 58 17:04:27 -13.098518 0.027972 BFGS: 59 17:04:28 -13.099399 0.027385 BFGS: 60 17:04:28 -13.100006 0.026510 BFGS: 61 17:04:28 -13.100441 0.025134 BFGS: 62 17:04:28 -13.100818 0.023658 BFGS: 63 17:04:29 -13.102034 0.018400 BFGS: 64 17:04:29 -13.103697 0.016923 BFGS: 65 17:04:29 -13.105293 0.016627 BFGS: 66 17:04:29 -13.105867 0.014867 BFGS: 67 17:04:29 -13.106029 0.013094 BFGS: 68 17:04:29 -13.106037 0.012869 BFGS: 69 17:04:30 -13.106046 0.012649 BFGS: 70 17:04:30 -13.106066 0.012219 BFGS: 71 17:04:30 -13.106117 0.011196 BFGS: 72 17:04:30 -13.106229 0.009037 BFGS: 73 17:04:30 -13.106433 0.005150 BFGS: 74 17:04:30 -13.106674 0.003556 BFGS: 75 17:04:30 -13.106806 0.001616 BFGS: 76 17:04:30 -13.106831 0.000562 BFGS: 77 17:04:30 -13.106834 0.000141 BFGS: 78 17:04:30 -13.106834 0.000139 BFGS: 79 17:04:30 -13.106834 0.000138 BFGS: 80 17:04:30 -13.106834 0.000134 BFGS: 81 17:04:30 -13.106834 0.000125 BFGS: 82 17:04:30 -13.106834 0.000100 BFGS: 83 17:04:30 -13.106834 0.000058 BFGS: 84 17:04:30 -13.106834 0.000044 BFGS: 85 17:04:30 -13.106834 0.000015 BFGS: 86 17:04:30 -13.106834 0.000003 BFGS: 87 17:04:30 -13.106834 0.000000 BFGS: 88 17:04:30 -13.106834 0.000000 BFGS: 89 17:04:30 -13.106834 0.000000 Minimization converged after 89 steps. Maximum force component: 1.1111613555009104e-10 eV/Angstrom Maximum stress component: 5.62298296145764e-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 8.98841716e-33] [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 0.00000000e+00 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 6.78985022e-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([17.593435150686737, 17.646656441163238, 4.778283482134932]) forces = [[-1.11116136e-10 0.00000000e+00 0.00000000e+00] [ 1.11116136e-10 6.79724481e-33 0.00000000e+00] [ 1.11116136e-10 1.01958672e-32 -6.90197943e-34] [-1.11116136e-10 0.00000000e+00 1.29412114e-34] [-1.11116136e-10 -1.01958672e-32 0.00000000e+00] [ 1.11116136e-10 0.00000000e+00 -1.84052785e-33] [ 1.11116136e-10 1.69931120e-33 4.60131962e-34] [-1.11116136e-10 -5.09793361e-33 1.84052785e-33] [-1.11116136e-10 -1.69931120e-33 -2.76079177e-33] [ 1.11116136e-10 2.37903568e-32 -9.20263924e-34] [ 1.11116136e-10 -1.69931120e-32 9.20263924e-34] [-1.11116136e-10 1.01958672e-32 -9.20263924e-34] [-1.11116136e-10 1.69931120e-32 0.00000000e+00] [ 1.11116136e-10 -1.01958672e-32 1.84052785e-33] [ 1.11116136e-10 2.01793205e-33 -9.20263924e-34] [-1.11116136e-10 -2.37903568e-32 9.20263924e-34]] stress = [ 1.00155809e-13 -1.09717734e-12 5.62298296e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8191771234183844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0