element(s): ['F', 'Li', 'Rb'] AFLOW prototype label: A2BC_mC32_15_2ef_f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9451', '1.9201527', '1.5904695', '123.1992', '0.86402556', '0.43363115', '0.045515606', '0.88948784', '0.58541531', '0.13144744', '0.052461046', '0.63917712', '0.44558091', '0.83898816', '0.93171042'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'Li', 'Rb'] representative atom coordinates = [[0. 0.86402556 0.25 ] [0. 0.43363115 0.25 ] [0.54551561 0.38948784 0.58541531] [0.13144744 0.05246105 0.63917712] [0.94558091 0.33898816 0.93171042]] spacegroup = 15 cell = [[5.9451, 0, 0], [0, 11.4155, 0], [-5.1773735865202, 0, 7.912097256455]] ========================================= Step Time Energy fmax BFGS: 0 13:06:12 -108.583822 6.827556 BFGS: 1 13:06:12 -112.200866 5.653529 BFGS: 2 13:06:12 -114.435497 4.494702 BFGS: 3 13:06:12 -116.050874 3.567208 BFGS: 4 13:06:12 -117.205939 2.669734 BFGS: 5 13:06:12 -118.046794 1.808325 BFGS: 6 13:06:13 -118.638912 1.619908 BFGS: 7 13:06:13 -119.025558 1.660840 BFGS: 8 13:06:14 -119.234512 1.673983 BFGS: 9 13:06:14 -119.394996 1.673063 BFGS: 10 13:06:14 -119.548602 1.654414 BFGS: 11 13:06:15 -119.703060 1.625647 BFGS: 12 13:06:15 -119.860131 1.590017 BFGS: 13 13:06:16 -120.019133 1.561198 BFGS: 14 13:06:16 -120.177990 1.523833 BFGS: 15 13:06:17 -120.334996 1.470080 BFGS: 16 13:06:17 -120.489901 1.409633 BFGS: 17 13:06:18 -120.641721 1.349580 BFGS: 18 13:06:18 -120.788637 1.285304 BFGS: 19 13:06:18 -120.929982 1.218473 BFGS: 20 13:06:19 -121.065613 1.156651 BFGS: 21 13:06:19 -121.192852 1.084312 BFGS: 22 13:06:19 -121.312804 1.015700 BFGS: 23 13:06:20 -121.424008 0.940547 BFGS: 24 13:06:20 -121.526405 0.865595 BFGS: 25 13:06:21 -121.619573 0.791688 BFGS: 26 13:06:21 -121.704262 0.732869 BFGS: 27 13:06:22 -121.779035 0.668204 BFGS: 28 13:06:22 -121.845786 0.682256 BFGS: 29 13:06:22 -121.905270 0.721933 BFGS: 30 13:06:23 -121.958391 0.756488 BFGS: 31 13:06:23 -122.006566 0.784888 BFGS: 32 13:06:23 -122.051266 0.806306 BFGS: 33 13:06:24 -122.093973 0.819447 BFGS: 34 13:06:24 -122.135587 0.828565 BFGS: 35 13:06:25 -122.177296 0.826103 BFGS: 36 13:06:25 -122.219223 0.815761 BFGS: 37 13:06:25 -122.261769 0.797479 BFGS: 38 13:06:26 -122.304964 0.771507 BFGS: 39 13:06:26 -122.348770 0.738191 BFGS: 40 13:06:27 -122.392040 0.699561 BFGS: 41 13:06:27 -122.435484 0.652754 BFGS: 42 13:06:28 -122.478373 0.600447 BFGS: 43 13:06:28 -122.520490 0.557239 BFGS: 44 13:06:28 -122.560070 0.553542 BFGS: 45 13:06:29 -122.596318 0.543948 BFGS: 46 13:06:29 -122.629465 0.527549 BFGS: 47 13:06:29 -122.659719 0.504207 BFGS: 48 13:06:30 -122.687315 0.470876 BFGS: 49 13:06:30 -122.712683 0.425569 BFGS: 50 13:06:31 -122.736686 0.370051 BFGS: 51 13:06:31 -122.757617 0.315807 BFGS: 52 13:06:32 -122.777490 0.248539 BFGS: 53 13:06:32 -122.789897 0.151277 BFGS: 54 13:06:32 -122.800952 0.136439 BFGS: 55 13:06:32 -122.806947 0.105940 BFGS: 56 13:06:33 -122.810311 0.099113 BFGS: 57 13:06:33 -122.812777 0.095092 BFGS: 58 13:06:33 -122.814759 0.093184 BFGS: 59 13:06:34 -122.815975 0.108717 BFGS: 60 13:06:34 -122.817151 0.119136 BFGS: 61 13:06:34 -122.818837 0.118869 BFGS: 62 13:06:35 -122.820943 0.096802 BFGS: 63 13:06:35 -122.822740 0.057612 BFGS: 64 13:06:35 -122.823801 0.032105 BFGS: 65 13:06:35 -122.824314 0.019138 BFGS: 66 13:06:35 -122.824608 0.008311 BFGS: 67 13:06:36 -122.824682 0.003621 BFGS: 68 13:06:36 -122.824692 0.001998 BFGS: 69 13:06:36 -122.824693 0.001311 BFGS: 70 13:06:36 -122.824693 0.001453 BFGS: 71 13:06:36 -122.824693 0.001615 BFGS: 72 13:06:36 -122.824693 0.001631 BFGS: 73 13:06:36 -122.824694 0.001441 BFGS: 74 13:06:37 -122.824694 0.001043 BFGS: 75 13:06:37 -122.824694 0.000919 BFGS: 76 13:06:37 -122.824695 0.000600 BFGS: 77 13:06:37 -122.824695 0.000299 BFGS: 78 13:06:37 -122.824695 0.000286 BFGS: 79 13:06:37 -122.824695 0.000215 BFGS: 80 13:06:37 -122.824695 0.000112 BFGS: 81 13:06:38 -122.824695 0.000064 BFGS: 82 13:06:38 -122.824695 0.000033 BFGS: 83 13:06:38 -122.824695 0.000025 BFGS: 84 13:06:39 -122.824695 0.000015 BFGS: 85 13:06:39 -122.824695 0.000007 BFGS: 86 13:06:39 -122.824695 0.000003 BFGS: 87 13:06:40 -122.824695 0.000001 BFGS: 88 13:06:40 -122.824695 0.000000 BFGS: 89 13:06:40 -122.824695 0.000000 BFGS: 90 13:06:41 -122.824695 0.000000 BFGS: 91 13:06:41 -122.824695 0.000000 BFGS: 92 13:06:41 -122.824695 0.000000 BFGS: 93 13:06:42 -122.824695 0.000000 BFGS: 94 13:06:42 -122.824695 0.000000 Minimization converged after 94 steps. Maximum force component: 5.075304928950533e-09 eV/Angstrom Maximum stress component: 3.871160378487483e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.56092238e-16 8.29087344e-01 2.50000000e-01] [5.00000000e-01 3.29087344e-01 2.50000000e-01] [1.00000000e+00 1.70912656e-01 7.50000000e-01] [5.00000000e-01 6.70912656e-01 7.50000000e-01] [1.56111578e-16 4.68208970e-01 2.50000000e-01] [5.00000000e-01 9.68208970e-01 2.50000000e-01] [1.00000000e+00 5.31791030e-01 7.50000000e-01] [5.00000000e-01 3.17910303e-02 7.50000000e-01] [5.58320605e-01 3.74876296e-01 5.94186349e-01] [4.41679395e-01 3.74876296e-01 9.05813651e-01] [5.83206047e-02 8.74876296e-01 5.94186349e-01] [9.41679395e-01 8.74876296e-01 9.05813651e-01] [4.41679395e-01 6.25123704e-01 4.05813651e-01] [5.58320605e-01 6.25123704e-01 9.41863495e-02] [9.41679395e-01 1.25123704e-01 4.05813651e-01] [5.83206047e-02 1.25123704e-01 9.41863495e-02] [1.10958844e-01 4.77423270e-02 6.45090787e-01] [8.89041156e-01 4.77423270e-02 8.54909213e-01] [6.10958844e-01 5.47742327e-01 6.45090787e-01] [3.89041156e-01 5.47742327e-01 8.54909213e-01] [8.89041156e-01 9.52257673e-01 3.54909213e-01] [1.10958844e-01 9.52257673e-01 1.45090787e-01] [3.89041156e-01 4.52257673e-01 3.54909213e-01] [6.10958844e-01 4.52257673e-01 1.45090787e-01] [9.61063498e-01 3.44909816e-01 9.50452983e-01] [3.89365019e-02 3.44909816e-01 5.49547017e-01] [4.61063498e-01 8.44909816e-01 9.50452983e-01] [5.38936502e-01 8.44909816e-01 5.49547017e-01] [3.89365019e-02 6.55090184e-01 4.95470174e-02] [9.61063498e-01 6.55090184e-01 4.50452983e-01] [5.38936502e-01 1.55090184e-01 4.95470174e-02] [4.61063498e-01 1.55090184e-01 4.50452983e-01]] cellpar = Cell([[5.688467827071085, 2.3075205485988725e-19, 0.22248349295914172], [3.0484942702067394e-19, 11.71079468928518, 6.3198412178381305e-18], [-4.654345483016151, 3.836104740915977e-18, 7.287455112414148]]) forces = [[ 1.20113668e-29 4.70232171e-10 2.54124542e-28] [ 1.22408437e-29 4.70232171e-10 2.53765243e-28] [-1.22408437e-29 -4.70232171e-10 -2.53765243e-28] [-1.20113668e-29 -4.70232171e-10 -2.54124542e-28] [-1.20360671e-29 -4.44734955e-10 -2.39286830e-28] [-1.20360671e-29 -4.44734955e-10 -2.39286830e-28] [ 1.23165303e-29 4.44734955e-10 2.39297800e-28] [ 1.20360671e-29 4.44734955e-10 2.39286830e-28] [-3.98736956e-10 4.63008169e-10 2.62376961e-09] [ 3.98736956e-10 4.63008169e-10 -2.62376961e-09] [-3.98736956e-10 4.63008169e-10 2.62376961e-09] [ 3.98736956e-10 4.63008169e-10 -2.62376961e-09] [ 3.98736956e-10 -4.63008169e-10 -2.62376961e-09] [-3.98736956e-10 -4.63008169e-10 2.62376961e-09] [ 3.98736956e-10 -4.63008169e-10 -2.62376961e-09] [-3.98736956e-10 -4.63008169e-10 2.62376961e-09] [ 7.82048201e-11 4.65731439e-10 1.35933844e-09] [-7.82048201e-11 4.65731439e-10 -1.35933844e-09] [ 7.82048201e-11 4.65731439e-10 1.35933844e-09] [-7.82048201e-11 4.65731439e-10 -1.35933844e-09] [-7.82048201e-11 -4.65731439e-10 -1.35933844e-09] [ 7.82048201e-11 -4.65731439e-10 1.35933844e-09] [-7.82048201e-11 -4.65731439e-10 -1.35933844e-09] [ 7.82048201e-11 -4.65731439e-10 1.35933844e-09] [-2.06774971e-09 -2.67225946e-09 -5.07530493e-09] [ 2.06774971e-09 -2.67225946e-09 5.07530493e-09] [-2.06774971e-09 -2.67225946e-09 -5.07530493e-09] [ 2.06774971e-09 -2.67225946e-09 5.07530493e-09] [ 2.06774971e-09 2.67225946e-09 5.07530493e-09] [-2.06774971e-09 2.67225946e-09 -5.07530493e-09] [ 2.06774971e-09 2.67225946e-09 5.07530493e-09] [-2.06774971e-09 2.67225946e-09 -5.07530493e-09]] stress = [ 3.59503392e-11 -1.95726862e-11 3.87116038e-11 1.18001282e-31 -1.45546089e-11 -2.70676797e-30] energy per atom = -3.8382717121387135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0