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 09:44:25 -10.356175 0.790810 BFGS: 1 09:44:25 -10.366643 0.786282 BFGS: 2 09:44:26 -10.412248 0.766439 BFGS: 3 09:44:26 -10.456683 0.746915 BFGS: 4 09:44:26 -10.499967 0.727705 BFGS: 5 09:44:26 -10.542259 0.709815 BFGS: 6 09:44:26 -10.583461 0.691206 BFGS: 7 09:44:27 -10.623580 0.674239 BFGS: 8 09:44:27 -10.662779 0.656208 BFGS: 9 09:44:27 -10.700910 0.638467 BFGS: 10 09:44:27 -10.737992 0.621010 BFGS: 11 09:44:27 -10.774040 0.603834 BFGS: 12 09:44:27 -10.809120 0.589010 BFGS: 13 09:44:27 -10.843277 0.572349 BFGS: 14 09:44:28 -10.876448 0.555955 BFGS: 15 09:44:28 -10.908649 0.539825 BFGS: 16 09:44:28 -10.939894 0.523955 BFGS: 17 09:44:28 -10.970199 0.508339 BFGS: 18 09:44:28 -10.999822 0.497937 BFGS: 19 09:44:28 -11.029306 0.488353 BFGS: 20 09:44:28 -11.058062 0.478261 BFGS: 21 09:44:28 -11.086367 0.466994 BFGS: 22 09:44:28 -11.113824 0.452262 BFGS: 23 09:44:28 -11.140469 0.438304 BFGS: 24 09:44:28 -11.166260 0.424042 BFGS: 25 09:44:29 -11.191197 0.410012 BFGS: 26 09:44:29 -11.215341 0.397629 BFGS: 27 09:44:29 -11.238983 0.385991 BFGS: 28 09:44:29 -11.262043 0.378976 BFGS: 29 09:44:29 -11.284434 0.365662 BFGS: 30 09:44:30 -11.306027 0.352566 BFGS: 31 09:44:30 -11.326833 0.339684 BFGS: 32 09:44:30 -11.346867 0.327014 BFGS: 33 09:44:30 -11.366140 0.314552 BFGS: 34 09:44:30 -11.384785 0.304183 BFGS: 35 09:44:30 -11.402694 0.292099 BFGS: 36 09:44:30 -11.419953 0.280783 BFGS: 37 09:44:31 -11.436586 0.272393 BFGS: 38 09:44:31 -11.452721 0.263381 BFGS: 39 09:44:31 -11.468302 0.254521 BFGS: 40 09:44:31 -11.483263 0.243233 BFGS: 41 09:44:31 -11.497717 0.234425 BFGS: 42 09:44:31 -11.511518 0.223482 BFGS: 43 09:44:31 -11.524697 0.213561 BFGS: 44 09:44:32 -11.537336 0.202973 BFGS: 45 09:44:32 -11.549336 0.192564 BFGS: 46 09:44:32 -11.560707 0.182330 BFGS: 47 09:44:32 -11.571460 0.172270 BFGS: 48 09:44:32 -11.581605 0.162381 BFGS: 49 09:44:32 -11.591153 0.152660 BFGS: 50 09:44:33 -11.600114 0.143105 BFGS: 51 09:44:33 -11.608498 0.133715 BFGS: 52 09:44:33 -11.616315 0.124486 BFGS: 53 09:44:33 -11.623575 0.115417 BFGS: 54 09:44:33 -11.630288 0.106506 BFGS: 55 09:44:33 -11.636464 0.097751 BFGS: 56 09:44:33 -11.642112 0.089150 BFGS: 57 09:44:33 -11.647271 0.082439 BFGS: 58 09:44:33 -11.652022 0.074416 BFGS: 59 09:44:33 -11.656407 0.069315 BFGS: 60 09:44:33 -11.660359 0.061217 BFGS: 61 09:44:33 -11.664013 0.059001 BFGS: 62 09:44:34 -11.667347 0.051097 BFGS: 63 09:44:34 -11.670228 0.044336 BFGS: 64 09:44:34 -11.672810 0.037241 BFGS: 65 09:44:34 -11.675081 0.035727 BFGS: 66 09:44:34 -11.677215 0.028291 BFGS: 67 09:44:35 -11.678909 0.023115 BFGS: 68 09:44:35 -11.680178 0.022676 BFGS: 69 09:44:35 -11.681043 0.022104 BFGS: 70 09:44:35 -11.681676 0.021306 BFGS: 71 09:44:35 -11.682316 0.020275 BFGS: 72 09:44:35 -11.682644 0.019271 BFGS: 73 09:44:35 -11.682823 0.018121 BFGS: 74 09:44:36 -11.682968 0.017836 BFGS: 75 09:44:36 -11.684871 0.011363 BFGS: 76 09:44:36 -11.686122 0.010553 BFGS: 77 09:44:36 -11.686174 0.010187 BFGS: 78 09:44:36 -11.686182 0.010465 BFGS: 79 09:44:36 -11.686190 0.010810 BFGS: 80 09:44:37 -11.686198 0.010951 BFGS: 81 09:44:37 -11.686232 0.010686 BFGS: 82 09:44:37 -11.686402 0.010437 BFGS: 83 09:44:37 -11.686622 0.009519 BFGS: 84 09:44:37 -11.686674 0.009038 BFGS: 85 09:44:38 -11.686820 0.007106 BFGS: 86 09:44:38 -11.687198 0.002033 BFGS: 87 09:44:38 -11.687214 0.001467 BFGS: 88 09:44:38 -11.687214 0.001438 BFGS: 89 09:44:38 -11.687214 0.001426 BFGS: 90 09:44:38 -11.687215 0.001338 BFGS: 91 09:44:38 -11.687216 0.001178 BFGS: 92 09:44:39 -11.687218 0.000937 BFGS: 93 09:44:39 -11.687220 0.000535 BFGS: 94 09:44:39 -11.687222 0.000228 BFGS: 95 09:44:39 -11.687223 0.000145 BFGS: 96 09:44:39 -11.687223 0.000089 BFGS: 97 09:44:39 -11.687223 0.000086 BFGS: 98 09:44:40 -11.687223 0.000086 BFGS: 99 09:44:40 -11.687223 0.000086 BFGS: 100 09:44:40 -11.687223 0.000086 BFGS: 101 09:44:40 -11.687223 0.000093 BFGS: 102 09:44:40 -11.687223 0.000097 BFGS: 103 09:44:40 -11.687223 0.000093 BFGS: 104 09:44:41 -11.687223 0.000068 BFGS: 105 09:44:41 -11.687223 0.000033 BFGS: 106 09:44:41 -11.687223 0.000011 BFGS: 107 09:44:41 -11.687223 0.000001 BFGS: 108 09:44:41 -11.687223 0.000000 BFGS: 109 09:44:41 -11.687223 0.000000 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