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 20:02:57 -74.012367 4.510172 BFGS: 1 20:02:57 -75.393458 4.441644 BFGS: 2 20:02:57 -76.593420 4.333584 BFGS: 3 20:02:57 -77.585219 4.195201 BFGS: 4 20:02:58 -78.378293 4.041777 BFGS: 5 20:02:58 -79.013462 3.889235 BFGS: 6 20:02:59 -79.542191 3.748578 BFGS: 7 20:02:59 -80.008574 3.624608 BFGS: 8 20:03:00 -80.442077 3.516300 BFGS: 9 20:03:00 -80.859279 3.420015 BFGS: 10 20:03:00 -81.269235 3.333883 BFGS: 11 20:03:01 -81.676898 3.255358 BFGS: 12 20:03:01 -82.084835 3.182372 BFGS: 13 20:03:01 -82.494348 3.113298 BFGS: 14 20:03:02 -82.906065 3.046860 BFGS: 15 20:03:02 -83.320249 2.982057 BFGS: 16 20:03:02 -83.737034 2.918269 BFGS: 17 20:03:03 -84.156363 2.854464 BFGS: 18 20:03:03 -84.578078 2.790307 BFGS: 19 20:03:03 -85.002169 2.725353 BFGS: 20 20:03:04 -85.428549 2.661297 BFGS: 21 20:03:04 -85.856968 2.596718 BFGS: 22 20:03:05 -86.287245 2.527265 BFGS: 23 20:03:05 -86.718978 2.455712 BFGS: 24 20:03:05 -87.151934 2.381823 BFGS: 25 20:03:05 -87.585859 2.310266 BFGS: 26 20:03:05 -88.020553 2.288781 BFGS: 27 20:03:06 -88.455791 2.265522 BFGS: 28 20:03:07 -88.891355 2.243512 BFGS: 29 20:03:07 -89.326648 2.217315 BFGS: 30 20:03:08 -89.761339 2.189624 BFGS: 31 20:03:08 -90.195041 2.174476 BFGS: 32 20:03:09 -90.625998 2.187160 BFGS: 33 20:03:09 -91.048925 2.195936 BFGS: 34 20:03:09 -91.463594 2.200720 BFGS: 35 20:03:09 -91.869604 2.201992 BFGS: 36 20:03:10 -92.266601 2.199434 BFGS: 37 20:03:10 -92.654311 2.193001 BFGS: 38 20:03:10 -93.032572 2.182586 BFGS: 39 20:03:11 -93.401017 2.168438 BFGS: 40 20:03:11 -93.759420 2.149949 BFGS: 41 20:03:12 -94.107538 2.126813 BFGS: 42 20:03:12 -94.444915 2.099322 BFGS: 43 20:03:12 -94.771127 2.066887 BFGS: 44 20:03:13 -95.085748 2.029216 BFGS: 45 20:03:14 -95.388314 1.985993 BFGS: 46 20:03:14 -95.678330 1.936883 BFGS: 47 20:03:14 -95.956037 1.882591 BFGS: 48 20:03:15 -96.220435 1.821785 BFGS: 49 20:03:15 -96.470831 1.754065 BFGS: 50 20:03:15 -96.706998 1.677773 BFGS: 51 20:03:16 -96.928366 1.595988 BFGS: 52 20:03:16 -97.134776 1.506637 BFGS: 53 20:03:16 -97.326319 1.409802 BFGS: 54 20:03:17 -97.503461 1.305887 BFGS: 55 20:03:17 -97.667198 1.195844 BFGS: 56 20:03:17 -97.819401 1.081902 BFGS: 57 20:03:17 -97.962361 0.967047 BFGS: 58 20:03:18 -98.099581 0.857627 BFGS: 59 20:03:18 -98.235238 0.764020 BFGS: 60 20:03:19 -98.373788 0.792925 BFGS: 61 20:03:19 -98.519039 0.827511 BFGS: 62 20:03:19 -98.673909 0.852235 BFGS: 63 20:03:19 -98.839118 0.867337 BFGS: 64 20:03:19 -99.014284 0.967184 BFGS: 65 20:03:20 -99.198518 1.132136 BFGS: 66 20:03:20 -99.390067 1.315314 BFGS: 67 20:03:20 -99.587152 1.510810 BFGS: 68 20:03:20 -99.787403 1.714819 BFGS: 69 20:03:20 -99.990339 1.924043 BFGS: 70 20:03:20 -100.318725 2.051994 BFGS: 71 20:03:20 -100.799694 2.116643 BFGS: 72 20:03:21 -101.415500 2.151358 BFGS: 73 20:03:21 -102.151903 2.176893 BFGS: 74 20:03:21 -103.001279 2.200470 BFGS: 75 20:03:21 -103.953961 2.225389 BFGS: 76 20:03:22 -104.997329 2.251282 BFGS: 77 20:03:22 -106.119445 2.279457 BFGS: 78 20:03:22 -107.307813 2.304668 BFGS: 79 20:03:23 -108.547011 2.328885 BFGS: 80 20:03:23 -109.825722 2.352826 BFGS: 81 20:03:23 -111.136030 2.377229 BFGS: 82 20:03:24 -112.474424 2.404605 BFGS: 83 20:03:24 -113.837790 2.433671 BFGS: 84 20:03:25 -115.229977 2.471185 BFGS: 85 20:03:25 -116.655527 2.512050 BFGS: 86 20:03:25 -118.119499 2.564504 BFGS: 87 20:03:26 -119.631528 2.628332 BFGS: 88 20:03:26 -121.205890 2.709595 BFGS: 89 20:03:26 -122.860263 2.812544 BFGS: 90 20:03:27 -124.619121 2.946375 BFGS: 91 20:03:27 -126.513226 3.255780 BFGS: 92 20:03:27 -128.580306 3.583262 BFGS: 93 20:03:27 -130.860952 3.926218 BFGS: 94 20:03:27 -133.379601 4.269984 BFGS: 95 20:03:27 -136.085409 4.555069 BFGS: 96 20:03:27 -138.725442 4.679151 BFGS: 97 20:03:28 -140.801288 4.504902 BFGS: 98 20:03:28 -141.961791 4.036524 BFGS: 99 20:03:28 -142.648594 3.586042 BFGS: 100 20:03:28 -143.305052 3.246116 BFGS: 101 20:03:28 -143.965825 2.965986 BFGS: 102 20:03:28 -144.594391 2.702065 BFGS: 103 20:03:28 -145.159564 2.432814 BFGS: 104 20:03:28 -145.647697 2.148935 BFGS: 105 20:03:28 -146.056158 1.850332 BFGS: 106 20:03:28 -146.387092 1.536929 BFGS: 107 20:03:28 -146.645122 1.208848 BFGS: 108 20:03:29 -146.837325 0.980803 BFGS: 109 20:03:29 -146.972499 1.077544 BFGS: 110 20:03:29 -147.061894 1.143392 BFGS: 111 20:03:29 -147.120221 1.163059 BFGS: 112 20:03:30 -147.164279 1.099151 BFGS: 113 20:03:30 -147.199598 0.974677 BFGS: 114 20:03:30 -147.230632 0.802343 BFGS: 115 20:03:30 -147.256591 0.612589 BFGS: 116 20:03:31 -147.277493 0.405379 BFGS: 117 20:03:31 -147.295223 0.312954 BFGS: 118 20:03:32 -147.311197 0.257737 BFGS: 119 20:03:32 -147.324201 0.160816 BFGS: 120 20:03:33 -147.331816 0.108697 BFGS: 121 20:03:34 -147.334723 0.087856 BFGS: 122 20:03:34 -147.335468 0.055691 BFGS: 123 20:03:35 -147.335896 0.060959 BFGS: 124 20:03:35 -147.336503 0.065085 BFGS: 125 20:03:35 -147.337098 0.047736 BFGS: 126 20:03:36 -147.337400 0.024921 BFGS: 127 20:03:36 -147.337465 0.007650 BFGS: 128 20:03:36 -147.337472 0.001512 BFGS: 129 20:03:36 -147.337473 0.000526 BFGS: 130 20:03:36 -147.337473 0.000073 BFGS: 131 20:03:36 -147.337473 0.000009 BFGS: 132 20:03:36 -147.337473 0.000001 BFGS: 133 20:03:36 -147.337473 0.000000 BFGS: 134 20:03:37 -147.337473 0.000000 BFGS: 135 20:03:37 -147.337473 0.000000 BFGS: 136 20:03:37 -147.337473 0.000000 Minimization converged after 136 steps. Maximum force component: 2.6810690775657367e-09 eV/Angstrom Maximum stress component: 8.059771277958676e-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 = [[1.22617540e-32 1.01432310e-32 5.63394429e-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([[6.316717398361365, 8.701851198970958e-13, -1.7844304844782416e-16], [-3.158358699181434, 5.4704377355076685, 3.259078712438262e-17], [-1.6255551781904e-16, 1.3282095839256644e-15, 7.014674386586449]]) forces = [[-4.98301140e-30 9.58980992e-31 2.45937884e-30] [-4.42934347e-30 -6.11113595e-43 -4.91875768e-30] [-4.42934347e-30 -6.09250888e-43 4.91875768e-30] [-1.10733587e-30 -1.91796198e-30 8.60782593e-30] [-5.53667934e-31 9.58980992e-31 -9.83751535e-30] [-1.99474633e-46 1.62986851e-45 8.60782593e-30] [-1.71003505e-09 1.88560058e-09 -2.68106908e-09] [-7.77960479e-10 -2.42373409e-09 -2.68106908e-09] [ 2.48799553e-09 5.38133507e-10 -2.68106908e-09] [-1.71003505e-09 1.88560058e-09 -2.68106908e-09] [-7.77960479e-10 -2.42373409e-09 -2.68106908e-09] [ 2.48799553e-09 5.38133507e-10 -2.68106908e-09] [-1.71003505e-09 1.88560058e-09 -2.68106908e-09] [-7.77960479e-10 -2.42373409e-09 -2.68106908e-09] [ 2.48799553e-09 5.38133507e-10 -2.68106908e-09] [ 1.71003505e-09 -1.88560058e-09 2.68106908e-09] [ 7.77960479e-10 2.42373409e-09 2.68106908e-09] [-2.48799553e-09 -5.38133507e-10 2.68106908e-09] [ 1.71003505e-09 -1.88560058e-09 2.68106908e-09] [ 7.77960479e-10 2.42373409e-09 2.68106908e-09] [-2.48799553e-09 -5.38133507e-10 2.68106908e-09] [ 1.71003505e-09 -1.88560058e-09 2.68106908e-09] [ 7.77960479e-10 2.42373409e-09 2.68106908e-09] [-2.48799553e-09 -5.38133507e-10 2.68106908e-09]] stress = [-1.98299954e-11 -1.98299954e-11 8.05977128e-11 4.54605038e-26 1.59755725e-26 8.98503857e-27] energy per atom = -6.139061374477968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0