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 17:01:44 -108.583822 6.827556 BFGS: 1 17:01:46 -112.200866 5.653529 BFGS: 2 17:01:48 -114.435497 4.494702 BFGS: 3 17:01:49 -116.050874 3.567208 BFGS: 4 17:01:50 -117.205939 2.669734 BFGS: 5 17:01:51 -118.046794 1.808325 BFGS: 6 17:01:52 -118.638912 1.619908 BFGS: 7 17:01:52 -119.025558 1.660840 BFGS: 8 17:01:53 -119.234512 1.673983 BFGS: 9 17:01:54 -119.394996 1.673063 BFGS: 10 17:01:54 -119.548602 1.654414 BFGS: 11 17:01:54 -119.703060 1.625647 BFGS: 12 17:01:55 -119.860131 1.590017 BFGS: 13 17:01:57 -120.019133 1.561198 BFGS: 14 17:01:58 -120.177990 1.523833 BFGS: 15 17:01:59 -120.334996 1.470080 BFGS: 16 17:02:00 -120.489901 1.409633 BFGS: 17 17:02:01 -120.641721 1.349580 BFGS: 18 17:02:02 -120.788637 1.285304 BFGS: 19 17:02:02 -120.929982 1.218473 BFGS: 20 17:02:02 -121.065613 1.156651 BFGS: 21 17:02:02 -121.192852 1.084312 BFGS: 22 17:02:02 -121.312804 1.015700 BFGS: 23 17:02:03 -121.424008 0.940547 BFGS: 24 17:02:03 -121.526405 0.865595 BFGS: 25 17:02:03 -121.619573 0.791688 BFGS: 26 17:02:03 -121.704262 0.732869 BFGS: 27 17:02:04 -121.779035 0.668204 BFGS: 28 17:02:05 -121.845786 0.682256 BFGS: 29 17:02:05 -121.905270 0.721933 BFGS: 30 17:02:06 -121.958391 0.756488 BFGS: 31 17:02:07 -122.006566 0.784888 BFGS: 32 17:02:08 -122.051266 0.806306 BFGS: 33 17:02:09 -122.093973 0.819447 BFGS: 34 17:02:10 -122.135587 0.828565 BFGS: 35 17:02:11 -122.177296 0.826103 BFGS: 36 17:02:12 -122.219223 0.815761 BFGS: 37 17:02:13 -122.261769 0.797479 BFGS: 38 17:02:15 -122.304964 0.771507 BFGS: 39 17:02:17 -122.348770 0.738191 BFGS: 40 17:02:19 -122.392040 0.699561 BFGS: 41 17:02:20 -122.435484 0.652754 BFGS: 42 17:02:23 -122.478373 0.600447 BFGS: 43 17:02:24 -122.520490 0.557239 BFGS: 44 17:02:25 -122.560070 0.553542 BFGS: 45 17:02:25 -122.596318 0.543948 BFGS: 46 17:02:26 -122.629465 0.527549 BFGS: 47 17:02:27 -122.659719 0.504207 BFGS: 48 17:02:29 -122.687315 0.470876 BFGS: 49 17:02:30 -122.712683 0.425569 BFGS: 50 17:02:30 -122.736686 0.370051 BFGS: 51 17:02:31 -122.757617 0.315807 BFGS: 52 17:02:31 -122.777490 0.248539 BFGS: 53 17:02:31 -122.789897 0.151277 BFGS: 54 17:02:31 -122.800952 0.136439 BFGS: 55 17:02:31 -122.806947 0.105940 BFGS: 56 17:02:31 -122.810311 0.099113 BFGS: 57 17:02:31 -122.812777 0.095092 BFGS: 58 17:02:31 -122.814759 0.093184 BFGS: 59 17:02:31 -122.815975 0.108717 BFGS: 60 17:02:32 -122.817151 0.119136 BFGS: 61 17:02:32 -122.818837 0.118869 BFGS: 62 17:02:32 -122.820943 0.096802 BFGS: 63 17:02:32 -122.822740 0.057612 BFGS: 64 17:02:32 -122.823801 0.032105 BFGS: 65 17:02:32 -122.824314 0.019138 BFGS: 66 17:02:33 -122.824608 0.008311 BFGS: 67 17:02:33 -122.824682 0.003621 BFGS: 68 17:02:34 -122.824692 0.001998 BFGS: 69 17:02:35 -122.824693 0.001311 BFGS: 70 17:02:35 -122.824693 0.001453 BFGS: 71 17:02:36 -122.824693 0.001615 BFGS: 72 17:02:36 -122.824693 0.001631 BFGS: 73 17:02:37 -122.824694 0.001441 BFGS: 74 17:02:37 -122.824694 0.001043 BFGS: 75 17:02:37 -122.824694 0.000919 BFGS: 76 17:02:38 -122.824695 0.000600 BFGS: 77 17:02:38 -122.824695 0.000299 BFGS: 78 17:02:38 -122.824695 0.000286 BFGS: 79 17:02:39 -122.824695 0.000215 BFGS: 80 17:02:39 -122.824695 0.000112 BFGS: 81 17:02:39 -122.824695 0.000064 BFGS: 82 17:02:39 -122.824695 0.000033 BFGS: 83 17:02:39 -122.824695 0.000025 BFGS: 84 17:02:39 -122.824695 0.000015 BFGS: 85 17:02:39 -122.824695 0.000007 BFGS: 86 17:02:39 -122.824695 0.000003 BFGS: 87 17:02:39 -122.824695 0.000001 BFGS: 88 17:02:39 -122.824695 0.000000 BFGS: 89 17:02:39 -122.824695 0.000000 BFGS: 90 17:02:40 -122.824695 0.000000 BFGS: 91 17:02:40 -122.824695 0.000000 BFGS: 92 17:02:40 -122.824695 0.000000 BFGS: 93 17:02:40 -122.824695 0.000000 BFGS: 94 17:02:40 -122.824695 0.000000 Minimization converged after 94 steps. Maximum force component: 5.075280922260579e-09 eV/Angstrom Maximum stress component: 3.870969788841941e-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 = [[6.24484245e-16 8.29087344e-01 2.50000000e-01] [5.00000000e-01 3.29087344e-01 2.50000000e-01] [1.01487548e-15 1.70912656e-01 7.50000000e-01] [5.00000000e-01 6.70912656e-01 7.50000000e-01] [6.24511420e-16 4.68208970e-01 2.50000000e-01] [5.00000000e-01 9.68208970e-01 2.50000000e-01] [1.01484831e-15 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([[5.688467827071077, 2.648949071464403e-19, 0.2224834929593348], [4.283510984473694e-19, 11.710794689285184, 1.0335655288413099e-18], [-4.6543454830164, 3.033952375431196e-19, 7.287455112413988]]) forces = [[ 1.33900791e-29 4.70288065e-10 4.72497554e-29] [ 1.14905504e-29 4.70288065e-10 4.86485600e-29] [-1.51621816e-29 -4.70288065e-10 -4.28997716e-29] [-1.53661263e-29 -4.70288065e-10 -4.43808458e-29] [-2.07824757e-29 -4.44710546e-10 -3.93796397e-29] [-1.73882337e-29 -4.44710546e-10 -3.92929207e-29] [ 1.17789714e-29 4.44710546e-10 3.90735350e-29] [ 1.43031394e-29 4.44710546e-10 3.91722586e-29] [-3.98738601e-10 4.63040122e-10 2.62375101e-09] [ 3.98738601e-10 4.63040122e-10 -2.62375101e-09] [-3.98738601e-10 4.63040122e-10 2.62375101e-09] [ 3.98738601e-10 4.63040122e-10 -2.62375101e-09] [ 3.98738601e-10 -4.63040122e-10 -2.62375101e-09] [-3.98738601e-10 -4.63040122e-10 2.62375101e-09] [ 3.98738601e-10 -4.63040122e-10 -2.62375101e-09] [-3.98738601e-10 -4.63040122e-10 2.62375101e-09] [ 7.81728345e-11 4.65721085e-10 1.35932456e-09] [-7.81728345e-11 4.65721085e-10 -1.35932456e-09] [ 7.81728345e-11 4.65721085e-10 1.35932456e-09] [-7.81728345e-11 4.65721085e-10 -1.35932456e-09] [-7.81728345e-11 -4.65721085e-10 -1.35932456e-09] [ 7.81728345e-11 -4.65721085e-10 1.35932456e-09] [-7.81728345e-11 -4.65721085e-10 -1.35932456e-09] [ 7.81728345e-11 -4.65721085e-10 1.35932456e-09] [-2.06774887e-09 -2.67221689e-09 -5.07528092e-09] [ 2.06774887e-09 -2.67221689e-09 5.07528092e-09] [-2.06774887e-09 -2.67221689e-09 -5.07528092e-09] [ 2.06774887e-09 -2.67221689e-09 5.07528092e-09] [ 2.06774887e-09 2.67221689e-09 5.07528092e-09] [-2.06774887e-09 2.67221689e-09 -5.07528092e-09] [ 2.06774887e-09 2.67221689e-09 5.07528092e-09] [-2.06774887e-09 2.67221689e-09 -5.07528092e-09]] stress = [ 3.59490970e-11 -1.95717146e-11 3.87096979e-11 1.65852138e-31 -1.45553574e-11 -3.80319177e-30] energy per atom = -3.838271712138716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0