element(s): ['Br', 'Cs', 'F'] AFLOW prototype label: ABC6_hR8_148_a_b_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1708623', '1.0104295', '0.07901229', '0.79095999', '0.72414338'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cs', 'F'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5476404 0.80722851 0.53137189]] spacegroup = 148 cell = [[8.1709, 0, 0], [-4.08545, 7.0762069717823, 0], [0, 0, 8.2561]] ========================================= Step Time Energy fmax BFGS: 0 11:13:49 -74.012367 4.5102 BFGS: 1 11:13:50 -75.393458 4.4416 BFGS: 2 11:13:50 -76.593420 4.3336 BFGS: 3 11:13:50 -77.585219 4.1952 BFGS: 4 11:13:50 -78.378293 4.0418 BFGS: 5 11:13:50 -79.013462 3.8892 BFGS: 6 11:13:50 -79.542191 3.7486 BFGS: 7 11:13:50 -80.008574 3.6246 BFGS: 8 11:13:50 -80.442077 3.5163 BFGS: 9 11:13:51 -80.859279 3.4200 BFGS: 10 11:13:51 -81.269235 3.3339 BFGS: 11 11:13:51 -81.676898 3.2554 BFGS: 12 11:13:51 -82.084835 3.1824 BFGS: 13 11:13:52 -82.494348 3.1133 BFGS: 14 11:13:52 -82.906065 3.0469 BFGS: 15 11:13:52 -83.320249 2.9821 BFGS: 16 11:13:52 -83.737034 2.9183 BFGS: 17 11:13:53 -84.156363 2.8545 BFGS: 18 11:13:53 -84.578078 2.7903 BFGS: 19 11:13:53 -85.002169 2.7254 BFGS: 20 11:13:53 -85.428549 2.6613 BFGS: 21 11:13:53 -85.856968 2.5967 BFGS: 22 11:13:53 -86.287245 2.5273 BFGS: 23 11:13:53 -86.718978 2.4557 BFGS: 24 11:13:54 -87.151934 2.3818 BFGS: 25 11:13:54 -87.585859 2.3103 BFGS: 26 11:13:54 -88.020553 2.2888 BFGS: 27 11:13:54 -88.455791 2.2655 BFGS: 28 11:13:54 -88.891355 2.2435 BFGS: 29 11:13:55 -89.326648 2.2173 BFGS: 30 11:13:55 -89.761339 2.1896 BFGS: 31 11:13:55 -90.195041 2.1745 BFGS: 32 11:13:55 -90.625998 2.1872 BFGS: 33 11:13:55 -91.048925 2.1959 BFGS: 34 11:13:55 -91.463594 2.2007 BFGS: 35 11:13:55 -91.869604 2.2020 BFGS: 36 11:13:55 -92.266601 2.1994 BFGS: 37 11:13:56 -92.654311 2.1930 BFGS: 38 11:13:56 -93.032572 2.1826 BFGS: 39 11:13:56 -93.401017 2.1684 BFGS: 40 11:13:56 -93.759420 2.1499 BFGS: 41 11:13:56 -94.107538 2.1268 BFGS: 42 11:13:56 -94.444915 2.0993 BFGS: 43 11:13:56 -94.771127 2.0669 BFGS: 44 11:13:56 -95.085748 2.0292 BFGS: 45 11:13:56 -95.388314 1.9860 BFGS: 46 11:13:56 -95.678330 1.9369 BFGS: 47 11:13:56 -95.956037 1.8826 BFGS: 48 11:13:56 -96.220435 1.8218 BFGS: 49 11:13:56 -96.470831 1.7541 BFGS: 50 11:13:56 -96.706998 1.6778 BFGS: 51 11:13:56 -96.928366 1.5960 BFGS: 52 11:13:57 -97.134776 1.5066 BFGS: 53 11:13:57 -97.326319 1.4098 BFGS: 54 11:13:57 -97.503461 1.3059 BFGS: 55 11:13:57 -97.667198 1.1958 BFGS: 56 11:13:57 -97.819401 1.0819 BFGS: 57 11:13:57 -97.962361 0.9670 BFGS: 58 11:13:57 -98.099581 0.8576 BFGS: 59 11:13:57 -98.235238 0.7640 BFGS: 60 11:13:57 -98.373788 0.7929 BFGS: 61 11:13:57 -98.519039 0.8275 BFGS: 62 11:13:58 -98.673909 0.8522 BFGS: 63 11:13:58 -98.839118 0.8673 BFGS: 64 11:13:58 -99.014284 0.9672 BFGS: 65 11:13:58 -99.198518 1.1321 BFGS: 66 11:13:58 -99.390067 1.3153 BFGS: 67 11:13:58 -99.587152 1.5108 BFGS: 68 11:13:59 -99.787403 1.7148 BFGS: 69 11:13:59 -99.990339 1.9240 BFGS: 70 11:13:59 -100.318725 2.0520 BFGS: 71 11:13:59 -100.799694 2.1166 BFGS: 72 11:13:59 -101.415500 2.1514 BFGS: 73 11:13:59 -102.151903 2.1769 BFGS: 74 11:14:00 -103.001279 2.2005 BFGS: 75 11:14:00 -103.953961 2.2254 BFGS: 76 11:14:00 -104.997329 2.2513 BFGS: 77 11:14:00 -106.119445 2.2795 BFGS: 78 11:14:00 -107.307813 2.3047 BFGS: 79 11:14:00 -108.547011 2.3289 BFGS: 80 11:14:01 -109.825722 2.3528 BFGS: 81 11:14:01 -111.136030 2.3772 BFGS: 82 11:14:01 -112.474424 2.4046 BFGS: 83 11:14:01 -113.837790 2.4337 BFGS: 84 11:14:01 -115.229977 2.4712 BFGS: 85 11:14:02 -116.655527 2.5120 BFGS: 86 11:14:02 -118.119499 2.5645 BFGS: 87 11:14:02 -119.631528 2.6283 BFGS: 88 11:14:02 -121.205890 2.7096 BFGS: 89 11:14:02 -122.860263 2.8125 BFGS: 90 11:14:03 -124.619121 2.9464 BFGS: 91 11:14:03 -126.513226 3.2558 BFGS: 92 11:14:03 -128.580306 3.5833 BFGS: 93 11:14:03 -130.860952 3.9262 BFGS: 94 11:14:03 -133.379601 4.2700 BFGS: 95 11:14:03 -136.085409 4.5551 BFGS: 96 11:14:04 -138.725442 4.6792 BFGS: 97 11:14:04 -140.801288 4.5049 BFGS: 98 11:14:04 -141.961791 4.0365 BFGS: 99 11:14:04 -142.648594 3.5860 BFGS: 100 11:14:04 -143.305052 3.2461 BFGS: 101 11:14:04 -143.965825 2.9660 BFGS: 102 11:14:04 -144.594391 2.7021 BFGS: 103 11:14:05 -145.159564 2.4328 BFGS: 104 11:14:05 -145.647697 2.1489 BFGS: 105 11:14:05 -146.056158 1.8503 BFGS: 106 11:14:05 -146.387092 1.5369 BFGS: 107 11:14:05 -146.645122 1.2088 BFGS: 108 11:14:05 -146.837325 0.9808 BFGS: 109 11:14:06 -146.972499 1.0775 BFGS: 110 11:14:06 -147.061894 1.1434 BFGS: 111 11:14:06 -147.120221 1.1631 BFGS: 112 11:14:06 -147.164279 1.0992 BFGS: 113 11:14:06 -147.199598 0.9747 BFGS: 114 11:14:06 -147.230632 0.8023 BFGS: 115 11:14:07 -147.256591 0.6126 BFGS: 116 11:14:07 -147.277493 0.4054 BFGS: 117 11:14:07 -147.295223 0.3130 BFGS: 118 11:14:07 -147.311197 0.2577 BFGS: 119 11:14:07 -147.324201 0.1608 BFGS: 120 11:14:07 -147.331816 0.1087 BFGS: 121 11:14:08 -147.334723 0.0879 BFGS: 122 11:14:08 -147.335468 0.0557 BFGS: 123 11:14:08 -147.335896 0.0610 BFGS: 124 11:14:08 -147.336503 0.0651 BFGS: 125 11:14:08 -147.337098 0.0477 BFGS: 126 11:14:08 -147.337400 0.0249 BFGS: 127 11:14:09 -147.337465 0.0077 BFGS: 128 11:14:09 -147.337472 0.0015 BFGS: 129 11:14:09 -147.337473 0.0005 BFGS: 130 11:14:09 -147.337473 0.0001 BFGS: 131 11:14:09 -147.337473 0.0000 BFGS: 132 11:14:09 -147.337473 0.0000 BFGS: 133 11:14:10 -147.337473 0.0000 BFGS: 134 11:14:10 -147.337473 0.0000 BFGS: 135 11:14:10 -147.337473 0.0000 BFGS: 136 11:14:10 -147.337473 0.0000 Minimization converged after 136 steps. Maximum force component: 2.681183595273794e-09 eV/Angstrom Maximum stress component: 8.060364195843206e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 6.78355325e-33 8.86060612e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.15687669e-01 9.38556331e-01 5.47907458e-01] [6.14436691e-02 5.77131338e-01 5.47907458e-01] [4.22868662e-01 4.84312331e-01 5.47907458e-01] [1.82354336e-01 2.71889664e-01 8.81240791e-01] [7.28110336e-01 9.10464672e-01 8.81240791e-01] [8.95353282e-02 8.17645664e-01 8.81240791e-01] [8.49021003e-01 6.05222998e-01 2.14574124e-01] [3.94777002e-01 2.43798005e-01 2.14574124e-01] [7.56201995e-01 1.50978997e-01 2.14574124e-01] [4.84312331e-01 6.14436691e-02 4.52092542e-01] [9.38556331e-01 4.22868662e-01 4.52092542e-01] [5.77131338e-01 5.15687669e-01 4.52092542e-01] [1.50978997e-01 3.94777002e-01 7.85425876e-01] [6.05222998e-01 7.56201995e-01 7.85425876e-01] [2.43798005e-01 8.49021003e-01 7.85425876e-01] [8.17645664e-01 7.28110336e-01 1.18759209e-01] [2.71889664e-01 8.95353282e-02 1.18759209e-01] [9.10464672e-01 1.82354336e-01 1.18759209e-01]] cellpar = Cell([[6.316717398361364, 9.135935343682863e-13, -1.7844304844780103e-16], [-3.1583586991814756, 5.470437735507653, 3.259078712447811e-17], [-1.625555178189757e-16, 1.328209583925812e-15, 7.014674386586449]]) forces = [[ 4.42934347e-30 6.40620642e-43 -1.25125995e-46] [ 4.42934347e-30 6.40620642e-43 -1.25125995e-46] [ 4.42934347e-30 6.40620642e-43 -1.25125995e-46] [-1.66100380e-30 -9.58980992e-31 -9.22267064e-31] [ 1.79942079e-30 7.19235744e-31 -4.91875768e-30] [-4.42934347e-30 -6.40620642e-43 1.25125995e-46] [-1.71013586e-09 1.88571648e-09 -2.68118360e-09] [-7.78010443e-10 -2.42387934e-09 -2.68118360e-09] [ 2.48814630e-09 5.38162860e-10 -2.68118360e-09] [-1.71013586e-09 1.88571648e-09 -2.68118360e-09] [-7.78010443e-10 -2.42387934e-09 -2.68118360e-09] [ 2.48814630e-09 5.38162860e-10 -2.68118360e-09] [-1.71013586e-09 1.88571648e-09 -2.68118360e-09] [-7.78010443e-10 -2.42387934e-09 -2.68118360e-09] [ 2.48814630e-09 5.38162860e-10 -2.68118360e-09] [ 1.71013586e-09 -1.88571648e-09 2.68118360e-09] [ 7.78010443e-10 2.42387934e-09 2.68118360e-09] [-2.48814630e-09 -5.38162860e-10 2.68118360e-09] [ 1.71013586e-09 -1.88571648e-09 2.68118360e-09] [ 7.78010443e-10 2.42387934e-09 2.68118360e-09] [-2.48814630e-09 -5.38162860e-10 2.68118360e-09] [ 1.71013586e-09 -1.88571648e-09 2.68118360e-09] [ 7.78010443e-10 2.42387934e-09 2.68118360e-09] [-2.48814630e-09 -5.38162860e-10 2.68118360e-09]] stress = [-1.98233268e-11 -1.98233268e-11 8.06036420e-11 4.54624851e-26 1.59771141e-26 -9.57206206e-27] energy per atom = -6.1390613744779685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0