element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 17:56:51 -11.572637 265.790296 BFGS: 1 17:56:51 -57.656387 261.410280 BFGS: 2 17:56:51 -87.418913 253.450283 BFGS: 3 17:56:52 -112.402434 245.464858 BFGS: 4 17:56:53 -135.980875 237.726521 BFGS: 5 17:56:53 -160.391958 230.425551 BFGS: 6 17:56:54 -192.292838 223.610711 BFGS: 7 17:56:55 -224.164943 216.847514 BFGS: 8 17:56:55 -251.955518 210.270328 BFGS: 9 17:56:56 -276.926193 203.991725 BFGS: 10 17:56:56 -302.361386 197.799046 BFGS: 11 17:56:56 -327.022506 191.800059 BFGS: 12 17:56:57 -350.560157 185.925204 BFGS: 13 17:56:57 -373.823222 180.239769 BFGS: 14 17:56:58 -395.773295 174.676670 BFGS: 15 17:56:59 -417.580843 169.288814 BFGS: 16 17:56:59 -438.202271 163.994507 BFGS: 17 17:57:00 -458.584579 158.863305 BFGS: 18 17:57:01 -478.018555 153.842525 BFGS: 19 17:57:02 -496.988704 148.959286 BFGS: 20 17:57:03 -515.222882 144.199667 BFGS: 21 17:57:04 -532.951772 139.557732 BFGS: 22 17:57:04 -550.064988 135.033621 BFGS: 23 17:57:05 -566.595782 130.628684 BFGS: 24 17:57:05 -582.565761 126.335810 BFGS: 25 17:57:06 -597.988169 122.155570 BFGS: 26 17:57:06 -612.883733 118.082118 BFGS: 27 17:57:06 -627.252201 114.134334 BFGS: 28 17:57:06 -641.172474 110.270916 BFGS: 29 17:57:06 -654.589051 106.506809 BFGS: 30 17:57:07 -667.516225 102.836885 BFGS: 31 17:57:07 -679.977293 99.262994 BFGS: 32 17:57:07 -691.973212 95.783182 BFGS: 33 17:57:08 -703.526415 92.394053 BFGS: 34 17:57:08 -714.652640 89.098531 BFGS: 35 17:57:09 -725.393862 85.880275 BFGS: 36 17:57:09 -735.713095 82.750003 BFGS: 37 17:57:09 -745.640754 79.701627 BFGS: 38 17:57:09 -755.200749 76.730653 BFGS: 39 17:57:10 -764.380317 73.835274 BFGS: 40 17:57:10 -773.191142 71.016364 BFGS: 41 17:57:10 -781.647722 68.273953 BFGS: 42 17:57:11 -789.767142 65.602645 BFGS: 43 17:57:11 -797.556529 62.998803 BFGS: 44 17:57:11 -805.018912 60.463162 BFGS: 45 17:57:11 -812.166049 57.996675 BFGS: 46 17:57:11 -819.010500 55.591821 BFGS: 47 17:57:11 -825.556589 53.250359 BFGS: 48 17:57:11 -831.817399 50.970122 BFGS: 49 17:57:11 -837.799077 48.755616 BFGS: 50 17:57:12 -843.504114 46.599584 BFGS: 51 17:57:12 -848.946912 44.494997 BFGS: 52 17:57:12 -854.143470 42.443784 BFGS: 53 17:57:12 -859.090105 40.472405 BFGS: 54 17:57:12 -863.776439 38.551503 BFGS: 55 17:57:12 -868.216035 36.672542 BFGS: 56 17:57:12 -872.427559 34.833013 BFGS: 57 17:57:12 -876.423872 33.041658 BFGS: 58 17:57:12 -880.208544 31.307166 BFGS: 59 17:57:12 -883.784326 29.626047 BFGS: 60 17:57:13 -887.153139 27.975100 BFGS: 61 17:57:13 -890.329310 26.373074 BFGS: 62 17:57:13 -893.317928 24.815878 BFGS: 63 17:57:13 -896.121542 23.291750 BFGS: 64 17:57:13 -898.744551 21.809236 BFGS: 65 17:57:13 -901.194896 20.365957 BFGS: 66 17:57:13 -903.476324 18.960945 BFGS: 67 17:57:13 -905.591279 17.598395 BFGS: 68 17:57:14 -907.544721 16.268696 BFGS: 69 17:57:14 -909.342075 14.979512 BFGS: 70 17:57:14 -910.988544 13.727415 BFGS: 71 17:57:14 -912.488230 12.511001 BFGS: 72 17:57:14 -913.848856 11.320341 BFGS: 73 17:57:15 -915.071285 10.163193 BFGS: 74 17:57:15 -916.161295 9.036840 BFGS: 75 17:57:15 -917.121659 7.944884 BFGS: 76 17:57:15 -917.956616 6.901075 BFGS: 77 17:57:15 -918.668728 5.866717 BFGS: 78 17:57:15 -919.265016 4.861880 BFGS: 79 17:57:15 -919.749428 3.884056 BFGS: 80 17:57:15 -920.124992 2.936191 BFGS: 81 17:57:16 -920.395489 2.013413 BFGS: 82 17:57:16 -920.565097 1.119118 BFGS: 83 17:57:16 -920.637567 0.250259 BFGS: 84 17:57:16 -920.641114 0.062500 BFGS: 85 17:57:16 -920.641152 0.050698 BFGS: 86 17:57:17 -920.641215 0.010615 BFGS: 87 17:57:17 -920.641217 0.006371 BFGS: 88 17:57:17 -920.641218 0.004381 BFGS: 89 17:57:17 -920.641218 0.002233 BFGS: 90 17:57:17 -920.641218 0.000610 BFGS: 91 17:57:17 -920.641218 0.000366 BFGS: 92 17:57:17 -920.641218 0.000251 BFGS: 93 17:57:17 -920.641218 0.000156 BFGS: 94 17:57:17 -920.641218 0.000088 BFGS: 95 17:57:17 -920.641218 0.000044 BFGS: 96 17:57:17 -920.641218 0.000016 BFGS: 97 17:57:18 -920.641218 0.000006 BFGS: 98 17:57:18 -920.641218 0.000004 BFGS: 99 17:57:18 -920.641218 0.000002 BFGS: 100 17:57:18 -920.641218 0.000001 BFGS: 101 17:57:18 -920.641218 0.000001 BFGS: 102 17:57:18 -920.641218 0.000001 BFGS: 103 17:57:18 -920.641218 0.000001 BFGS: 104 17:57:18 -920.641218 0.000000 BFGS: 105 17:57:18 -920.641218 0.000000 BFGS: 106 17:57:19 -920.641218 0.000000 BFGS: 107 17:57:19 -920.641218 0.000000 BFGS: 108 17:57:19 -920.641218 0.000000 BFGS: 109 17:57:19 -920.641218 0.000000 BFGS: 110 17:57:20 -920.641218 0.000000 BFGS: 111 17:57:20 -920.641218 0.000000 BFGS: 112 17:57:20 -920.641218 0.000000 BFGS: 113 17:57:20 -920.641218 0.000000 BFGS: 114 17:57:20 -920.641218 0.000000 BFGS: 115 17:57:20 -920.641218 0.000000 BFGS: 116 17:57:20 -920.641218 0.000000 BFGS: 117 17:57:20 -920.641218 0.000000 BFGS: 118 17:57:20 -920.641218 0.000000 BFGS: 119 17:57:20 -920.641218 0.000000 BFGS: 120 17:57:20 -920.641218 0.000000 BFGS: 121 17:57:20 -920.641218 0.000000 BFGS: 122 17:57:20 -920.641218 0.000000 BFGS: 123 17:57:20 -920.641218 0.000000 Minimization converged after 123 steps. Maximum force component: 7.2219818270867216e-09 eV/Angstrom Maximum stress component: 1.508427243501503e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.97490447e-01 5.97490447e-01 0.00000000e+00] [4.02509553e-01 4.02509553e-01 8.92804736e-33] [9.02509553e-01 9.74904469e-02 5.00000000e-01] [9.74904469e-02 9.02509553e-01 5.00000000e-01] [6.78873678e-02 7.33673216e-01 0.00000000e+00] [9.32112632e-01 2.66326784e-01 2.51494292e-34] [7.66326784e-01 5.67887368e-01 5.00000000e-01] [2.33673216e-01 4.32112632e-01 5.00000000e-01] [4.32112632e-01 2.33673216e-01 5.00000000e-01] [5.67887368e-01 7.66326784e-01 5.00000000e-01] [7.33673216e-01 6.78873678e-02 3.45804651e-33] [2.66326784e-01 9.32112632e-01 0.00000000e+00] [8.66008514e-01 5.39605638e-01 0.00000000e+00] [1.33991486e-01 4.60394362e-01 6.53885159e-33] [9.60394362e-01 3.66008514e-01 5.00000000e-01] [3.96056378e-02 6.33991486e-01 5.00000000e-01] [6.33991486e-01 3.96056378e-02 5.00000000e-01] [3.66008514e-01 9.60394362e-01 5.00000000e-01] [5.39605638e-01 8.66008514e-01 5.02988584e-33] [4.60394362e-01 1.33991486e-01 0.00000000e+00] [8.19592366e-01 8.19592366e-01 2.50296732e-01] [1.80407634e-01 1.80407634e-01 2.50296732e-01] [6.80407634e-01 3.19592366e-01 7.50296732e-01] [3.19592366e-01 6.80407634e-01 7.50296732e-01] [6.80407634e-01 3.19592366e-01 2.49703268e-01] [3.19592366e-01 6.80407634e-01 2.49703268e-01] [8.19592366e-01 8.19592366e-01 7.49703268e-01] [1.80407634e-01 1.80407634e-01 7.49703268e-01]] cellpar = Cell([[11.476682363189283, 1.8455744581629538e-34, 4.4618665359872875e-32], [1.8913070432255734e-34, 11.476682363189298, -1.1329376442323147e-17], [1.6393402744419156e-31, -5.768909246322924e-18, 6.126357558268334]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.25092151e-10 3.25092151e-10 -3.20919516e-28] [-3.25092151e-10 -3.25092151e-10 3.20919516e-28] [-3.25092151e-10 3.25092151e-10 -3.20919516e-28] [ 3.25092151e-10 -3.25092151e-10 3.20919516e-28] [ 1.46249594e-09 1.51930736e-09 -1.49859848e-27] [-1.46249594e-09 -1.51930736e-09 1.50101491e-27] [-1.51930736e-09 1.46249594e-09 -1.44372446e-27] [ 1.51930736e-09 -1.46249594e-09 1.44372446e-27] [-1.46249594e-09 1.51930736e-09 -1.50101491e-27] [ 1.46249594e-09 -1.51930736e-09 1.49920259e-27] [ 1.51930736e-09 1.46249594e-09 -1.44372446e-27] [-1.51930736e-09 -1.46249594e-09 1.44432857e-27] [-1.01773096e-09 3.39139164e-10 -3.34182128e-28] [ 1.01773096e-09 -3.39139164e-10 3.34182128e-28] [-3.39139164e-10 -1.01773096e-09 1.00587635e-27] [ 3.39139164e-10 1.01773096e-09 -1.00466814e-27] [ 1.01773096e-09 3.39139164e-10 -3.34182128e-28] [-1.01773096e-09 -3.39139164e-10 3.34182128e-28] [ 3.39139164e-10 -1.01773096e-09 1.00466814e-27] [-3.39139164e-10 1.01773096e-09 -1.00708456e-27] [-2.90391750e-10 -2.90391750e-10 -7.22198183e-09] [ 2.90391750e-10 2.90391750e-10 -7.22198183e-09] [ 2.90391750e-10 -2.90391750e-10 -7.22198183e-09] [-2.90391750e-10 2.90391750e-10 -7.22198183e-09] [ 2.90391750e-10 -2.90391750e-10 7.22198183e-09] [-2.90391750e-10 2.90391750e-10 7.22198183e-09] [-2.90391750e-10 -2.90391750e-10 7.22198183e-09] [ 2.90391750e-10 2.90391750e-10 7.22198183e-09]] stress = [ 1.10464005e-11 1.10464005e-11 -1.50842724e-11 -3.71083499e-27 2.54196613e-33 4.71029572e-49] energy per atom = -30.688040602528154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0