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 17:43:03 -11.572637 265.7903 BFGS: 1 17:43:03 -57.656387 261.4103 BFGS: 2 17:43:03 -87.418913 253.4503 BFGS: 3 17:43:03 -112.402434 245.4649 BFGS: 4 17:43:03 -135.980875 237.7265 BFGS: 5 17:43:03 -160.391958 230.4256 BFGS: 6 17:43:03 -192.292838 223.6107 BFGS: 7 17:43:03 -224.164943 216.8475 BFGS: 8 17:43:03 -251.955518 210.2703 BFGS: 9 17:43:03 -276.926193 203.9917 BFGS: 10 17:43:03 -302.361386 197.7990 BFGS: 11 17:43:03 -327.022506 191.8001 BFGS: 12 17:43:03 -350.560157 185.9252 BFGS: 13 17:43:03 -373.823222 180.2398 BFGS: 14 17:43:03 -395.773295 174.6767 BFGS: 15 17:43:03 -417.580843 169.2888 BFGS: 16 17:43:03 -438.202271 163.9945 BFGS: 17 17:43:03 -458.584579 158.8633 BFGS: 18 17:43:03 -478.018555 153.8425 BFGS: 19 17:43:03 -496.988704 148.9593 BFGS: 20 17:43:03 -515.222882 144.1997 BFGS: 21 17:43:03 -532.951772 139.5577 BFGS: 22 17:43:03 -550.064988 135.0336 BFGS: 23 17:43:03 -566.595782 130.6287 BFGS: 24 17:43:03 -582.565761 126.3358 BFGS: 25 17:43:03 -597.988169 122.1556 BFGS: 26 17:43:03 -612.883733 118.0821 BFGS: 27 17:43:03 -627.252201 114.1343 BFGS: 28 17:43:03 -641.172474 110.2709 BFGS: 29 17:43:03 -654.589051 106.5068 BFGS: 30 17:43:03 -667.516225 102.8369 BFGS: 31 17:43:03 -679.977293 99.2630 BFGS: 32 17:43:03 -691.973212 95.7832 BFGS: 33 17:43:03 -703.526415 92.3941 BFGS: 34 17:43:03 -714.652640 89.0985 BFGS: 35 17:43:03 -725.393862 85.8803 BFGS: 36 17:43:03 -735.713095 82.7500 BFGS: 37 17:43:04 -745.640754 79.7016 BFGS: 38 17:43:04 -755.200749 76.7307 BFGS: 39 17:43:04 -764.380317 73.8353 BFGS: 40 17:43:04 -773.191142 71.0164 BFGS: 41 17:43:04 -781.647722 68.2740 BFGS: 42 17:43:04 -789.767142 65.6026 BFGS: 43 17:43:04 -797.556529 62.9988 BFGS: 44 17:43:04 -805.018912 60.4632 BFGS: 45 17:43:04 -812.166049 57.9967 BFGS: 46 17:43:04 -819.010500 55.5918 BFGS: 47 17:43:04 -825.556589 53.2504 BFGS: 48 17:43:04 -831.817399 50.9701 BFGS: 49 17:43:04 -837.799077 48.7556 BFGS: 50 17:43:04 -843.504114 46.5996 BFGS: 51 17:43:04 -848.946912 44.4950 BFGS: 52 17:43:04 -854.143470 42.4438 BFGS: 53 17:43:04 -859.090105 40.4724 BFGS: 54 17:43:04 -863.776439 38.5515 BFGS: 55 17:43:04 -868.216035 36.6725 BFGS: 56 17:43:04 -872.427559 34.8330 BFGS: 57 17:43:04 -876.423872 33.0417 BFGS: 58 17:43:04 -880.208544 31.3072 BFGS: 59 17:43:04 -883.784326 29.6260 BFGS: 60 17:43:04 -887.153139 27.9751 BFGS: 61 17:43:04 -890.329310 26.3731 BFGS: 62 17:43:04 -893.317928 24.8159 BFGS: 63 17:43:04 -896.121542 23.2917 BFGS: 64 17:43:04 -898.744551 21.8092 BFGS: 65 17:43:04 -901.194896 20.3660 BFGS: 66 17:43:04 -903.476324 18.9609 BFGS: 67 17:43:04 -905.591279 17.5984 BFGS: 68 17:43:04 -907.544721 16.2687 BFGS: 69 17:43:04 -909.342075 14.9795 BFGS: 70 17:43:04 -910.988544 13.7274 BFGS: 71 17:43:04 -912.488230 12.5110 BFGS: 72 17:43:04 -913.848856 11.3203 BFGS: 73 17:43:04 -915.071285 10.1632 BFGS: 74 17:43:04 -916.161295 9.0368 BFGS: 75 17:43:04 -917.121659 7.9449 BFGS: 76 17:43:04 -917.956616 6.9011 BFGS: 77 17:43:04 -918.668728 5.8667 BFGS: 78 17:43:04 -919.265016 4.8619 BFGS: 79 17:43:04 -919.749428 3.8841 BFGS: 80 17:43:04 -920.124992 2.9362 BFGS: 81 17:43:04 -920.395489 2.0134 BFGS: 82 17:43:04 -920.565097 1.1191 BFGS: 83 17:43:04 -920.637567 0.2503 BFGS: 84 17:43:04 -920.641114 0.0625 BFGS: 85 17:43:04 -920.641152 0.0507 BFGS: 86 17:43:04 -920.641215 0.0106 BFGS: 87 17:43:04 -920.641217 0.0064 BFGS: 88 17:43:04 -920.641218 0.0044 BFGS: 89 17:43:04 -920.641218 0.0022 BFGS: 90 17:43:04 -920.641218 0.0006 BFGS: 91 17:43:04 -920.641218 0.0004 BFGS: 92 17:43:04 -920.641218 0.0003 BFGS: 93 17:43:04 -920.641218 0.0002 BFGS: 94 17:43:04 -920.641218 0.0001 BFGS: 95 17:43:05 -920.641218 0.0000 BFGS: 96 17:43:05 -920.641218 0.0000 BFGS: 97 17:43:05 -920.641218 0.0000 BFGS: 98 17:43:05 -920.641218 0.0000 BFGS: 99 17:43:05 -920.641218 0.0000 BFGS: 100 17:43:05 -920.641218 0.0000 BFGS: 101 17:43:05 -920.641218 0.0000 BFGS: 102 17:43:05 -920.641218 0.0000 BFGS: 103 17:43:05 -920.641218 0.0000 BFGS: 104 17:43:05 -920.641218 0.0000 BFGS: 105 17:43:05 -920.641218 0.0000 BFGS: 106 17:43:05 -920.641218 0.0000 BFGS: 107 17:43:05 -920.641218 0.0000 BFGS: 108 17:43:05 -920.641218 0.0000 BFGS: 109 17:43:05 -920.641218 0.0000 BFGS: 110 17:43:05 -920.641218 0.0000 BFGS: 111 17:43:05 -920.641218 0.0000 BFGS: 112 17:43:05 -920.641218 0.0000 BFGS: 113 17:43:05 -920.641218 0.0000 BFGS: 114 17:43:05 -920.641218 0.0000 BFGS: 115 17:43:05 -920.641218 0.0000 BFGS: 116 17:43:05 -920.641218 0.0000 BFGS: 117 17:43:05 -920.641218 0.0000 BFGS: 118 17:43:05 -920.641218 0.0000 BFGS: 119 17:43:05 -920.641218 0.0000 BFGS: 120 17:43:05 -920.641218 0.0000 BFGS: 121 17:43:05 -920.641218 0.0000 BFGS: 122 17:43:05 -920.641218 0.0000 BFGS: 123 17:43:05 -920.641218 0.0000 Minimization converged after 123 steps. Maximum force component: 7.221726046386005e-09 eV/Angstrom Maximum stress component: 1.5094757353160232e-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 0.00000000e+00] [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 0.00000000e+00] [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 0.00000000e+00] [2.66326784e-01 9.32112632e-01 0.00000000e+00] [8.66008514e-01 5.39605638e-01 2.01195433e-33] [1.33991486e-01 4.60394362e-01 0.00000000e+00] [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 0.00000000e+00] [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([[11.476682363189289, -2.680748076625363e-34, -3.2144599145279115e-31], [-4.502863183211884e-34, 11.476682363189287, -8.680202410812018e-17], [5.382346938221087e-32, -4.4608635850713614e-17, 6.126357558268332]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.24944143e-10 3.24944143e-10 -2.45766228e-27] [-3.24944143e-10 -3.24944143e-10 2.45766228e-27] [-3.24944143e-10 3.24944143e-10 -2.45766228e-27] [ 3.24944143e-10 -3.24944143e-10 2.45766228e-27] [ 1.46251529e-09 1.51924996e-09 -1.14906004e-26] [-1.46251529e-09 -1.51924996e-09 1.14881840e-26] [-1.51924996e-09 1.46251529e-09 -1.10614970e-26] [ 1.51924996e-09 -1.46251529e-09 1.10627052e-26] [-1.46251529e-09 1.51924996e-09 -1.14881840e-26] [ 1.46251529e-09 -1.51924996e-09 1.14906004e-26] [ 1.51924996e-09 1.46251529e-09 -1.10627052e-26] [-1.51924996e-09 -1.46251529e-09 1.10614970e-26] [-1.01775430e-09 3.39089390e-10 -2.56464756e-27] [ 1.01775430e-09 -3.39089390e-10 2.56464756e-27] [-3.39089390e-10 -1.01775430e-09 7.69761940e-27] [ 3.39089390e-10 1.01775430e-09 -7.69761940e-27] [ 1.01775430e-09 3.39089390e-10 -2.56464756e-27] [-1.01775430e-09 -3.39089390e-10 2.56464756e-27] [ 3.39089390e-10 -1.01775430e-09 7.69761940e-27] [-3.39089390e-10 1.01775430e-09 -7.69761940e-27] [-2.90384117e-10 -2.90384117e-10 -7.22172605e-09] [ 2.90384117e-10 2.90384117e-10 -7.22172605e-09] [ 2.90384117e-10 -2.90384117e-10 -7.22172605e-09] [-2.90384117e-10 2.90384117e-10 -7.22172605e-09] [ 2.90384117e-10 -2.90384117e-10 7.22172605e-09] [-2.90384117e-10 2.90384117e-10 7.22172605e-09] [-2.90384117e-10 -2.90384117e-10 7.22172605e-09] [ 2.90384117e-10 2.90384117e-10 7.22172605e-09]] stress = [ 1.10411040e-11 1.10411040e-11 -1.50947574e-11 1.72593347e-27 7.01232036e-34 -5.20867972e-50] 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