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_1959LowCutoff_Rb__MO_754498969542_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 -10.356175 0.7908 BFGS: 1 16:53:25 -10.366643 0.7863 BFGS: 2 16:53:25 -10.412248 0.7664 BFGS: 3 16:53:25 -10.456683 0.7469 BFGS: 4 16:53:25 -10.499967 0.7277 BFGS: 5 16:53:25 -10.542259 0.7098 BFGS: 6 16:53:25 -10.583461 0.6912 BFGS: 7 16:53:25 -10.623580 0.6742 BFGS: 8 16:53:25 -10.662779 0.6562 BFGS: 9 16:53:25 -10.700910 0.6385 BFGS: 10 16:53:25 -10.737992 0.6210 BFGS: 11 16:53:25 -10.774040 0.6038 BFGS: 12 16:53:25 -10.809120 0.5890 BFGS: 13 16:53:25 -10.843277 0.5723 BFGS: 14 16:53:25 -10.876448 0.5560 BFGS: 15 16:53:25 -10.908649 0.5398 BFGS: 16 16:53:25 -10.939894 0.5240 BFGS: 17 16:53:25 -10.970199 0.5083 BFGS: 18 16:53:25 -10.999822 0.4979 BFGS: 19 16:53:25 -11.029306 0.4884 BFGS: 20 16:53:25 -11.058062 0.4783 BFGS: 21 16:53:26 -11.086367 0.4670 BFGS: 22 16:53:26 -11.113824 0.4523 BFGS: 23 16:53:26 -11.140469 0.4383 BFGS: 24 16:53:26 -11.166260 0.4240 BFGS: 25 16:53:26 -11.191197 0.4100 BFGS: 26 16:53:26 -11.215341 0.3976 BFGS: 27 16:53:26 -11.238983 0.3860 BFGS: 28 16:53:26 -11.262043 0.3790 BFGS: 29 16:53:26 -11.284434 0.3657 BFGS: 30 16:53:26 -11.306027 0.3526 BFGS: 31 16:53:26 -11.326833 0.3397 BFGS: 32 16:53:26 -11.346867 0.3270 BFGS: 33 16:53:26 -11.366140 0.3146 BFGS: 34 16:53:26 -11.384785 0.3042 BFGS: 35 16:53:26 -11.402694 0.2921 BFGS: 36 16:53:26 -11.419953 0.2808 BFGS: 37 16:53:26 -11.436586 0.2724 BFGS: 38 16:53:26 -11.452721 0.2634 BFGS: 39 16:53:26 -11.468302 0.2545 BFGS: 40 16:53:26 -11.483263 0.2432 BFGS: 41 16:53:26 -11.497717 0.2344 BFGS: 42 16:53:26 -11.511518 0.2235 BFGS: 43 16:53:26 -11.524697 0.2136 BFGS: 44 16:53:26 -11.537336 0.2030 BFGS: 45 16:53:26 -11.549336 0.1926 BFGS: 46 16:53:26 -11.560707 0.1823 BFGS: 47 16:53:26 -11.571460 0.1723 BFGS: 48 16:53:26 -11.581605 0.1624 BFGS: 49 16:53:26 -11.591153 0.1527 BFGS: 50 16:53:26 -11.600114 0.1431 BFGS: 51 16:53:26 -11.608498 0.1337 BFGS: 52 16:53:26 -11.616315 0.1245 BFGS: 53 16:53:26 -11.623575 0.1154 BFGS: 54 16:53:26 -11.630288 0.1065 BFGS: 55 16:53:26 -11.636464 0.0978 BFGS: 56 16:53:26 -11.642112 0.0891 BFGS: 57 16:53:26 -11.647271 0.0824 BFGS: 58 16:53:26 -11.652022 0.0744 BFGS: 59 16:53:26 -11.656407 0.0693 BFGS: 60 16:53:26 -11.660359 0.0612 BFGS: 61 16:53:26 -11.664013 0.0590 BFGS: 62 16:53:26 -11.667347 0.0511 BFGS: 63 16:53:26 -11.670228 0.0443 BFGS: 64 16:53:26 -11.672810 0.0372 BFGS: 65 16:53:26 -11.675081 0.0357 BFGS: 66 16:53:26 -11.677215 0.0283 BFGS: 67 16:53:26 -11.678909 0.0231 BFGS: 68 16:53:26 -11.680178 0.0227 BFGS: 69 16:53:26 -11.681043 0.0221 BFGS: 70 16:53:26 -11.681676 0.0213 BFGS: 71 16:53:26 -11.682316 0.0203 BFGS: 72 16:53:26 -11.682644 0.0193 BFGS: 73 16:53:26 -11.682823 0.0181 BFGS: 74 16:53:26 -11.682968 0.0178 BFGS: 75 16:53:26 -11.684871 0.0114 BFGS: 76 16:53:26 -11.686122 0.0106 BFGS: 77 16:53:26 -11.686174 0.0102 BFGS: 78 16:53:26 -11.686182 0.0105 BFGS: 79 16:53:26 -11.686190 0.0108 BFGS: 80 16:53:26 -11.686198 0.0110 BFGS: 81 16:53:26 -11.686232 0.0107 BFGS: 82 16:53:26 -11.686402 0.0104 BFGS: 83 16:53:26 -11.686622 0.0095 BFGS: 84 16:53:26 -11.686674 0.0090 BFGS: 85 16:53:26 -11.686820 0.0071 BFGS: 86 16:53:26 -11.687198 0.0020 BFGS: 87 16:53:26 -11.687214 0.0015 BFGS: 88 16:53:26 -11.687214 0.0014 BFGS: 89 16:53:26 -11.687214 0.0014 BFGS: 90 16:53:26 -11.687215 0.0013 BFGS: 91 16:53:26 -11.687216 0.0012 BFGS: 92 16:53:26 -11.687218 0.0009 BFGS: 93 16:53:26 -11.687220 0.0005 BFGS: 94 16:53:26 -11.687222 0.0002 BFGS: 95 16:53:26 -11.687223 0.0001 BFGS: 96 16:53:26 -11.687223 0.0001 BFGS: 97 16:53:26 -11.687223 0.0001 BFGS: 98 16:53:26 -11.687223 0.0001 BFGS: 99 16:53:26 -11.687223 0.0001 BFGS: 100 16:53:26 -11.687223 0.0001 BFGS: 101 16:53:26 -11.687223 0.0001 BFGS: 102 16:53:26 -11.687223 0.0001 BFGS: 103 16:53:26 -11.687223 0.0001 BFGS: 104 16:53:26 -11.687223 0.0001 BFGS: 105 16:53:26 -11.687223 0.0000 BFGS: 106 16:53:26 -11.687223 0.0000 BFGS: 107 16:53:26 -11.687223 0.0000 BFGS: 108 16:53:26 -11.687223 0.0000 BFGS: 109 16:53:26 -11.687223 0.0000 Minimization converged after 109 steps. Maximum force component: 1.851171123980153e-10 eV/Angstrom Maximum stress component: 6.198279681268684e-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 = [[8.71164610e-01 5.82300261e-33 7.65648709e-32] [1.28835390e-01 0.00000000e+00 1.00000000e+00] [3.78835390e-01 2.50000000e-01 2.50000000e-01] [1.21164610e-01 2.50000000e-01 2.50000000e-01] [8.71164610e-01 5.00000000e-01 5.00000000e-01] [1.28835390e-01 5.00000000e-01 5.00000000e-01] [3.78835390e-01 7.50000000e-01 7.50000000e-01] [1.21164610e-01 7.50000000e-01 7.50000000e-01] [3.71164610e-01 1.35251861e-32 5.00000000e-01] [6.28835390e-01 0.00000000e+00 5.00000000e-01] [8.78835390e-01 2.50000000e-01 7.50000000e-01] [6.21164610e-01 2.50000000e-01 7.50000000e-01] [3.71164610e-01 5.00000000e-01 0.00000000e+00] [6.28835390e-01 5.00000000e-01 1.00000000e+00] [8.78835390e-01 7.50000000e-01 2.50000000e-01] [6.21164610e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([18.136745266829994, 18.18039085631217, 4.9539237849895885]) forces = [[-1.85117112e-10 0.00000000e+00 -5.72454610e-33] [ 1.85117112e-10 0.00000000e+00 -1.90818203e-33] [ 1.85117112e-10 1.40056637e-32 -1.90818203e-33] [-1.85117112e-10 -1.40056637e-32 -9.54091016e-34] [-1.85117112e-10 0.00000000e+00 -7.63272813e-33] [ 1.85117112e-10 0.00000000e+00 3.81636406e-33] [ 1.85117112e-10 1.40056637e-32 -1.90818203e-33] [-1.85117112e-10 -1.40056637e-32 3.81636406e-33] [-1.85117112e-10 0.00000000e+00 0.00000000e+00] [ 1.85117112e-10 -2.80113273e-32 0.00000000e+00] [ 1.85117112e-10 -1.40056637e-32 -2.86227305e-33] [-1.85117112e-10 -1.40056637e-32 1.90818203e-33] [-1.85117112e-10 0.00000000e+00 0.00000000e+00] [ 1.85117112e-10 -2.80113273e-32 -3.81636406e-33] [ 1.85117112e-10 -1.40056637e-32 3.81636406e-33] [-1.85117112e-10 -1.40056637e-32 0.00000000e+00]] stress = [ 6.19827968e-11 -4.99506836e-11 2.40040634e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7304514258453368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0