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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:01:28 -161.597565 5.904780 BFGS: 1 16:01:28 -163.366848 2.841479 BFGS: 2 16:01:28 -163.966094 2.710061 BFGS: 3 16:01:28 -164.336357 2.603871 BFGS: 4 16:01:28 -164.646311 2.503103 BFGS: 5 16:01:28 -164.931387 2.414009 BFGS: 6 16:01:28 -165.204377 2.334083 BFGS: 7 16:01:28 -165.470641 2.262674 BFGS: 8 16:01:29 -165.732275 2.195870 BFGS: 9 16:01:29 -165.989921 2.133404 BFGS: 10 16:01:29 -166.243496 2.075454 BFGS: 11 16:01:29 -166.492491 2.018606 BFGS: 12 16:01:29 -166.736246 1.962902 BFGS: 13 16:01:29 -166.973947 1.931695 BFGS: 14 16:01:29 -167.204901 1.900870 BFGS: 15 16:01:29 -167.428536 1.864861 BFGS: 16 16:01:29 -167.644373 1.824315 BFGS: 17 16:01:29 -167.852064 1.778570 BFGS: 18 16:01:29 -168.051388 1.727574 BFGS: 19 16:01:29 -168.242292 1.672816 BFGS: 20 16:01:29 -168.424834 1.613159 BFGS: 21 16:01:29 -168.599083 1.548619 BFGS: 22 16:01:29 -168.765357 1.480454 BFGS: 23 16:01:30 -168.923818 1.408573 BFGS: 24 16:01:30 -169.074876 1.332033 BFGS: 25 16:01:30 -169.218835 1.252556 BFGS: 26 16:01:30 -169.356060 1.188629 BFGS: 27 16:01:30 -169.486746 1.206498 BFGS: 28 16:01:30 -169.611282 1.221886 BFGS: 29 16:01:30 -169.729944 1.236674 BFGS: 30 16:01:30 -169.842905 1.247769 BFGS: 31 16:01:30 -169.950297 1.256546 BFGS: 32 16:01:31 -170.052351 1.262204 BFGS: 33 16:01:31 -170.149248 1.264846 BFGS: 34 16:01:31 -170.241261 1.263507 BFGS: 35 16:01:31 -170.328536 1.258279 BFGS: 36 16:01:31 -170.411444 1.248114 BFGS: 37 16:01:31 -170.490446 1.232029 BFGS: 38 16:01:32 -170.560303 1.211396 BFGS: 39 16:01:32 -170.622027 1.185986 BFGS: 40 16:01:32 -170.677835 1.155973 BFGS: 41 16:01:32 -170.729441 1.122215 BFGS: 42 16:01:33 -170.778151 1.084802 BFGS: 43 16:01:33 -170.824933 1.044237 BFGS: 44 16:01:33 -170.870230 1.001294 BFGS: 45 16:01:34 -170.914449 0.956359 BFGS: 46 16:01:34 -170.957692 0.910132 BFGS: 47 16:01:35 -170.999962 0.861983 BFGS: 48 16:01:35 -171.041188 0.812861 BFGS: 49 16:01:35 -171.081298 0.764315 BFGS: 50 16:01:36 -171.119974 0.714560 BFGS: 51 16:01:36 -171.157177 0.692349 BFGS: 52 16:01:36 -171.192802 0.668580 BFGS: 53 16:01:36 -171.226683 0.641354 BFGS: 54 16:01:36 -171.258804 0.611625 BFGS: 55 16:01:37 -171.289116 0.580373 BFGS: 56 16:01:37 -171.317715 0.548307 BFGS: 57 16:01:37 -171.344659 0.516150 BFGS: 58 16:01:37 -171.370063 0.485314 BFGS: 59 16:01:37 -171.394042 0.455816 BFGS: 60 16:01:38 -171.416783 0.428490 BFGS: 61 16:01:38 -171.438398 0.404060 BFGS: 62 16:01:38 -171.459078 0.408142 BFGS: 63 16:01:38 -171.478974 0.415206 BFGS: 64 16:01:38 -171.498203 0.423482 BFGS: 65 16:01:38 -171.516937 0.432794 BFGS: 66 16:01:39 -171.535147 0.442840 BFGS: 67 16:01:39 -171.552969 0.452682 BFGS: 68 16:01:39 -171.570476 0.462105 BFGS: 69 16:01:39 -171.587689 0.470868 BFGS: 70 16:01:39 -171.604651 0.479518 BFGS: 71 16:01:39 -171.621482 0.486101 BFGS: 72 16:01:39 -171.637828 0.490961 BFGS: 73 16:01:40 -171.653902 0.495804 BFGS: 74 16:01:40 -171.669734 0.497673 BFGS: 75 16:01:40 -171.685320 0.497786 BFGS: 76 16:01:40 -171.700627 0.495924 BFGS: 77 16:01:40 -171.715616 0.492035 BFGS: 78 16:01:40 -171.730274 0.486909 BFGS: 79 16:01:40 -171.744507 0.478649 BFGS: 80 16:01:40 -171.758317 0.467904 BFGS: 81 16:01:40 -171.771571 0.454747 BFGS: 82 16:01:40 -171.784284 0.438863 BFGS: 83 16:01:40 -171.796463 0.419935 BFGS: 84 16:01:40 -171.807862 0.398167 BFGS: 85 16:01:41 -171.818544 0.372666 BFGS: 86 16:01:41 -171.828464 0.343220 BFGS: 87 16:01:41 -171.837413 0.309041 BFGS: 88 16:01:41 -171.845413 0.268363 BFGS: 89 16:01:41 -171.852366 0.218612 BFGS: 90 16:01:41 -171.858020 0.158769 BFGS: 91 16:01:41 -171.862083 0.121061 BFGS: 92 16:01:41 -171.866211 0.089259 BFGS: 93 16:01:41 -171.871558 0.065143 BFGS: 94 16:01:41 -171.875122 0.073131 BFGS: 95 16:01:41 -171.877731 0.077618 BFGS: 96 16:01:41 -171.879513 0.076880 BFGS: 97 16:01:41 -171.880529 0.070154 BFGS: 98 16:01:41 -171.880910 0.062142 BFGS: 99 16:01:41 -171.881628 0.039899 BFGS: 100 16:01:41 -171.881878 0.029944 BFGS: 101 16:01:41 -171.882000 0.026609 BFGS: 102 16:01:41 -171.882075 0.025278 BFGS: 103 16:01:42 -171.882170 0.023179 BFGS: 104 16:01:42 -171.882254 0.020662 BFGS: 105 16:01:42 -171.882321 0.018979 BFGS: 106 16:01:42 -171.882376 0.015442 BFGS: 107 16:01:42 -171.882435 0.011116 BFGS: 108 16:01:42 -171.882489 0.008682 BFGS: 109 16:01:42 -171.882519 0.006261 BFGS: 110 16:01:42 -171.882532 0.004145 BFGS: 111 16:01:42 -171.882541 0.003596 BFGS: 112 16:01:43 -171.882548 0.002566 BFGS: 113 16:01:43 -171.882551 0.001502 BFGS: 114 16:01:43 -171.882552 0.000937 BFGS: 115 16:01:43 -171.882553 0.000713 BFGS: 116 16:01:43 -171.882553 0.000622 BFGS: 117 16:01:43 -171.882554 0.000270 BFGS: 118 16:01:43 -171.882554 0.000164 BFGS: 119 16:01:43 -171.882554 0.000139 BFGS: 120 16:01:43 -171.882554 0.000137 BFGS: 121 16:01:43 -171.882554 0.000117 BFGS: 122 16:01:44 -171.882554 0.000090 BFGS: 123 16:01:44 -171.882554 0.000058 BFGS: 124 16:01:44 -171.882554 0.000027 BFGS: 125 16:01:44 -171.882554 0.000015 BFGS: 126 16:01:44 -171.882554 0.000008 BFGS: 127 16:01:44 -171.882554 0.000004 BFGS: 128 16:01:44 -171.882554 0.000002 BFGS: 129 16:01:44 -171.882554 0.000000 BFGS: 130 16:01:45 -171.882554 0.000000 BFGS: 131 16:01:45 -171.882554 0.000000 BFGS: 132 16:01:45 -171.882554 0.000000 Minimization converged after 132 steps. Maximum force component: 4.083291190671508e-09 eV/Angstrom Maximum stress component: 8.568484771804072e-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 = [[1.61569966e-16 8.44756938e-01 2.50000000e-01] [5.00000000e-01 3.44756938e-01 2.50000000e-01] [1.00000000e+00 1.55243062e-01 7.50000000e-01] [5.00000000e-01 6.55243062e-01 7.50000000e-01] [1.61639738e-16 4.76876791e-01 2.50000000e-01] [5.00000000e-01 9.76876791e-01 2.50000000e-01] [1.00000000e+00 5.23123209e-01 7.50000000e-01] [5.00000000e-01 2.31232086e-02 7.50000000e-01] [5.85256755e-01 4.03606640e-01 5.85009883e-01] [4.14743245e-01 4.03606640e-01 9.14990117e-01] [8.52567553e-02 9.03606640e-01 5.85009883e-01] [9.14743245e-01 9.03606640e-01 9.14990117e-01] [4.14743245e-01 5.96393360e-01 4.14990117e-01] [5.85256755e-01 5.96393360e-01 8.50098830e-02] [9.14743245e-01 9.63933597e-02 4.14990117e-01] [8.52567553e-02 9.63933597e-02 8.50098830e-02] [1.05950644e-01 4.74296972e-02 6.48440454e-01] [8.94049356e-01 4.74296972e-02 8.51559546e-01] [6.05950644e-01 5.47429697e-01 6.48440454e-01] [3.94049356e-01 5.47429697e-01 8.51559546e-01] [8.94049356e-01 9.52570303e-01 3.51559546e-01] [1.05950644e-01 9.52570303e-01 1.48440454e-01] [3.94049356e-01 4.52570303e-01 3.51559546e-01] [6.05950644e-01 4.52570303e-01 1.48440454e-01] [9.39377142e-01 3.51309089e-01 9.44398357e-01] [6.06228583e-02 3.51309089e-01 5.55601643e-01] [4.39377142e-01 8.51309089e-01 9.44398357e-01] [5.60622858e-01 8.51309089e-01 5.55601643e-01] [6.06228583e-02 6.48690911e-01 5.56016435e-02] [9.39377142e-01 6.48690911e-01 4.44398357e-01] [5.60622858e-01 1.48690911e-01 5.56016435e-02] [4.39377142e-01 1.48690911e-01 4.44398357e-01]] cellpar = Cell([[5.491729572910148, 6.386168606604833e-19, -0.016094714491486615], [1.0415511085466363e-18, 12.517904403016493, -9.035880071268296e-19], [-4.80921856677873, -5.8514000559844925e-19, 7.416855592258369]]) forces = [[-1.21055791e-28 -1.44921214e-09 1.05340778e-28] [-1.21530017e-28 -1.44921214e-09 1.06072136e-28] [ 1.20073690e-28 1.44921214e-09 -1.04242947e-28] [ 1.20581566e-28 1.44921214e-09 -1.04609419e-28] [-3.68157975e-29 -4.48170945e-10 3.16192554e-29] [-3.63415720e-29 -4.48170945e-10 3.08878969e-29] [ 3.72900231e-29 4.48170945e-10 -3.23506138e-29] [ 3.47682485e-29 4.48170945e-10 -3.17957467e-29] [-1.87585510e-10 -1.96154596e-09 -1.05823633e-09] [ 1.87585510e-10 -1.96154596e-09 1.05823633e-09] [-1.87585510e-10 -1.96154596e-09 -1.05823633e-09] [ 1.87585510e-10 -1.96154596e-09 1.05823633e-09] [ 1.87585510e-10 1.96154596e-09 1.05823633e-09] [-1.87585510e-10 1.96154596e-09 -1.05823633e-09] [ 1.87585510e-10 1.96154596e-09 1.05823633e-09] [-1.87585510e-10 1.96154596e-09 -1.05823633e-09] [ 2.47016271e-09 1.32051107e-09 -1.68653453e-09] [-2.47016271e-09 1.32051107e-09 1.68653453e-09] [ 2.47016271e-09 1.32051107e-09 -1.68653453e-09] [-2.47016271e-09 1.32051107e-09 1.68653453e-09] [-2.47016271e-09 -1.32051107e-09 1.68653453e-09] [ 2.47016271e-09 -1.32051107e-09 -1.68653453e-09] [-2.47016271e-09 -1.32051107e-09 1.68653453e-09] [ 2.47016271e-09 -1.32051107e-09 -1.68653453e-09] [-4.08329119e-09 1.99609163e-09 -4.02129030e-09] [ 4.08329119e-09 1.99609163e-09 4.02129030e-09] [-4.08329119e-09 1.99609163e-09 -4.02129030e-09] [ 4.08329119e-09 1.99609163e-09 4.02129030e-09] [ 4.08329119e-09 -1.99609163e-09 4.02129030e-09] [-4.08329119e-09 -1.99609163e-09 -4.02129030e-09] [ 4.08329119e-09 -1.99609163e-09 4.02129030e-09] [-4.08329119e-09 -1.99609163e-09 -4.02129030e-09]] stress = [ 1.95363910e-11 -8.56848477e-11 7.03126849e-11 -5.45530411e-30 -3.15907640e-11 -3.05328968e-29] energy per atom = -5.371329800769706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0