element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:42:15 -238.760778 0.8424 BFGS: 1 17:42:15 -238.806194 0.8290 BFGS: 2 17:42:15 -238.955303 0.7685 BFGS: 3 17:42:15 -239.059074 0.7038 BFGS: 4 17:42:15 -239.131951 0.6346 BFGS: 5 17:42:15 -239.186007 0.5627 BFGS: 6 17:42:15 -239.230241 0.4876 BFGS: 7 17:42:15 -239.270242 0.4100 BFGS: 8 17:42:15 -239.308585 0.3302 BFGS: 9 17:42:15 -239.345632 0.2836 BFGS: 10 17:42:15 -239.380198 0.2218 BFGS: 11 17:42:15 -239.408704 0.1499 BFGS: 12 17:42:15 -239.419683 0.1611 BFGS: 13 17:42:16 -239.424118 0.1395 BFGS: 14 17:42:16 -239.426537 0.1142 BFGS: 15 17:42:16 -239.428225 0.0995 BFGS: 16 17:42:16 -239.430466 0.0912 BFGS: 17 17:42:16 -239.432312 0.0973 BFGS: 18 17:42:16 -239.433604 0.1082 BFGS: 19 17:42:16 -239.434851 0.1161 BFGS: 20 17:42:16 -239.436399 0.1158 BFGS: 21 17:42:16 -239.438210 0.0996 BFGS: 22 17:42:16 -239.439736 0.0718 BFGS: 23 17:42:16 -239.440824 0.0444 BFGS: 24 17:42:16 -239.441732 0.0362 BFGS: 25 17:42:16 -239.442714 0.0268 BFGS: 26 17:42:16 -239.443282 0.0255 BFGS: 27 17:42:16 -239.443531 0.0217 BFGS: 28 17:42:16 -239.443663 0.0172 BFGS: 29 17:42:16 -239.443812 0.0171 BFGS: 30 17:42:16 -239.443945 0.0129 BFGS: 31 17:42:16 -239.444042 0.0147 BFGS: 32 17:42:16 -239.444114 0.0140 BFGS: 33 17:42:16 -239.444183 0.0092 BFGS: 34 17:42:16 -239.444236 0.0043 BFGS: 35 17:42:16 -239.444258 0.0041 BFGS: 36 17:42:16 -239.444263 0.0029 BFGS: 37 17:42:16 -239.444265 0.0027 BFGS: 38 17:42:17 -239.444268 0.0023 BFGS: 39 17:42:17 -239.444269 0.0019 BFGS: 40 17:42:17 -239.444270 0.0015 BFGS: 41 17:42:17 -239.444271 0.0013 BFGS: 42 17:42:17 -239.444271 0.0011 BFGS: 43 17:42:17 -239.444272 0.0008 BFGS: 44 17:42:17 -239.444273 0.0008 BFGS: 45 17:42:17 -239.444273 0.0008 BFGS: 46 17:42:17 -239.444273 0.0006 BFGS: 47 17:42:17 -239.444273 0.0004 BFGS: 48 17:42:17 -239.444273 0.0005 BFGS: 49 17:42:17 -239.444274 0.0005 BFGS: 50 17:42:17 -239.444274 0.0004 BFGS: 51 17:42:17 -239.444274 0.0003 BFGS: 52 17:42:17 -239.444274 0.0003 BFGS: 53 17:42:17 -239.444274 0.0003 BFGS: 54 17:42:17 -239.444274 0.0003 BFGS: 55 17:42:17 -239.444274 0.0001 BFGS: 56 17:42:17 -239.444274 0.0001 BFGS: 57 17:42:17 -239.444274 0.0001 BFGS: 58 17:42:17 -239.444274 0.0001 BFGS: 59 17:42:17 -239.444274 0.0001 BFGS: 60 17:42:17 -239.444274 0.0000 BFGS: 61 17:42:17 -239.444274 0.0000 BFGS: 62 17:42:18 -239.444274 0.0000 BFGS: 63 17:42:18 -239.444274 0.0000 BFGS: 64 17:42:18 -239.444274 0.0000 BFGS: 65 17:42:18 -239.444274 0.0000 BFGS: 66 17:42:18 -239.444274 0.0000 BFGS: 67 17:42:18 -239.444274 0.0000 BFGS: 68 17:42:18 -239.444274 0.0000 BFGS: 69 17:42:18 -239.444274 0.0000 BFGS: 70 17:42:18 -239.444274 0.0000 BFGS: 71 17:42:18 -239.444274 0.0000 BFGS: 72 17:42:18 -239.444274 0.0000 BFGS: 73 17:42:18 -239.444274 0.0000 BFGS: 74 17:42:18 -239.444274 0.0000 BFGS: 75 17:42:18 -239.444274 0.0000 BFGS: 76 17:42:18 -239.444274 0.0000 BFGS: 77 17:42:18 -239.444274 0.0000 BFGS: 78 17:42:18 -239.444274 0.0000 BFGS: 79 17:42:18 -239.444274 0.0000 BFGS: 80 17:42:18 -239.444274 0.0000 BFGS: 81 17:42:18 -239.444274 0.0000 BFGS: 82 17:42:19 -239.444274 0.0000 BFGS: 83 17:42:19 -239.444274 0.0000 BFGS: 84 17:42:19 -239.444274 0.0000 BFGS: 85 17:42:19 -239.444274 0.0000 BFGS: 86 17:42:19 -239.444274 0.0000 BFGS: 87 17:42:19 -239.444274 0.0000 BFGS: 88 17:42:19 -239.444274 0.0000 BFGS: 89 17:42:19 -239.444274 0.0000 BFGS: 90 17:42:19 -239.444274 0.0000 BFGS: 91 17:42:19 -239.444274 0.0000 BFGS: 92 17:42:19 -239.444274 0.0000 BFGS: 93 17:42:19 -239.444274 0.0000 BFGS: 94 17:42:19 -239.444274 0.0000 BFGS: 95 17:42:19 -239.444274 0.0000 BFGS: 96 17:42:19 -239.444274 0.0000 BFGS: 97 17:42:19 -239.444274 0.0000 BFGS: 98 17:42:19 -239.444274 0.0000 BFGS: 99 17:42:19 -239.444274 0.0000 BFGS: 100 17:42:19 -239.444274 0.0000 BFGS: 101 17:42:19 -239.444274 0.0000 BFGS: 102 17:42:19 -239.444274 0.0000 BFGS: 103 17:42:19 -239.444274 0.0000 BFGS: 104 17:42:19 -239.444274 0.0000 BFGS: 105 17:42:19 -239.444274 0.0000 BFGS: 106 17:42:19 -239.444274 0.0000 BFGS: 107 17:42:19 -239.444274 0.0000 BFGS: 108 17:42:19 -239.444274 0.0000 BFGS: 109 17:42:19 -239.444274 0.0000 BFGS: 110 17:42:19 -239.444274 0.0000 BFGS: 111 17:42:19 -239.444274 0.0000 BFGS: 112 17:42:20 -239.444274 0.0000 BFGS: 113 17:42:20 -239.444274 0.0000 BFGS: 114 17:42:20 -239.444274 0.0000 BFGS: 115 17:42:20 -239.444274 0.0000 BFGS: 116 17:42:20 -239.444274 0.0000 BFGS: 117 17:42:20 -239.444274 0.0000 BFGS: 118 17:42:20 -239.444274 0.0000 BFGS: 119 17:42:20 -239.444274 0.0000 BFGS: 120 17:42:20 -239.444274 0.0000 BFGS: 121 17:42:20 -239.444274 0.0000 BFGS: 122 17:42:20 -239.444274 0.0000 BFGS: 123 17:42:20 -239.444274 0.0000 BFGS: 124 17:42:20 -239.444274 0.0000 BFGS: 125 17:42:20 -239.444274 0.0000 BFGS: 126 17:42:20 -239.444274 0.0000 BFGS: 127 17:42:20 -239.444274 0.0000 BFGS: 128 17:42:20 -239.444274 0.0000 BFGS: 129 17:42:20 -239.444274 0.0000 BFGS: 130 17:42:20 -239.444274 0.0000 BFGS: 131 17:42:20 -239.444274 0.0000 BFGS: 132 17:42:20 -239.444274 0.0000 BFGS: 133 17:42:20 -239.444274 0.0000 BFGS: 134 17:42:20 -239.444274 0.0000 BFGS: 135 17:42:20 -239.444274 0.0000 BFGS: 136 17:42:20 -239.444274 0.0000 BFGS: 137 17:42:20 -239.444274 0.0000 BFGS: 138 17:42:20 -239.444274 0.0000 BFGS: 139 17:42:20 -239.444274 0.0000 BFGS: 140 17:42:20 -239.444274 0.0000 BFGS: 141 17:42:20 -239.444274 0.0000 BFGS: 142 17:42:20 -239.444274 0.0000 BFGS: 143 17:42:20 -239.444274 0.0000 BFGS: 144 17:42:20 -239.444274 0.0000 BFGS: 145 17:42:20 -239.444274 0.0000 BFGS: 146 17:42:20 -239.444274 0.0000 BFGS: 147 17:42:20 -239.444274 0.0000 BFGS: 148 17:42:20 -239.444274 0.0000 BFGS: 149 17:42:20 -239.444274 0.0000 BFGS: 150 17:42:20 -239.444274 0.0000 BFGS: 151 17:42:20 -239.444274 0.0000 BFGS: 152 17:42:20 -239.444274 0.0000 BFGS: 153 17:42:20 -239.444274 0.0000 BFGS: 154 17:42:20 -239.444274 0.0000 BFGS: 155 17:42:20 -239.444274 0.0000 BFGS: 156 17:42:20 -239.444274 0.0000 BFGS: 157 17:42:20 -239.444274 0.0000 BFGS: 158 17:42:20 -239.444274 0.0000 BFGS: 159 17:42:20 -239.444274 0.0000 BFGS: 160 17:42:20 -239.444274 0.0000 Minimization converged after 160 steps. Maximum force component: 5.9179365951365305e-09 eV/Angstrom Maximum stress component: 4.272278301738741e-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 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.16943298e-01 3.16943298e-01 3.96396275e-04] [1.83056702e-01 6.83056702e-01 3.96396275e-04] [3.16943298e-01 1.83056702e-01 9.99603604e-01] [6.83056702e-01 8.16943298e-01 9.99603604e-01] [6.01248618e-01 1.01248618e-01 7.50000000e-01] [3.98751382e-01 8.98751382e-01 7.50000000e-01] [1.01248618e-01 3.98751382e-01 2.50000000e-01] [8.98751382e-01 6.01248618e-01 2.50000000e-01] [1.83056702e-01 6.83056702e-01 4.99603604e-01] [8.16943298e-01 3.16943298e-01 4.99603604e-01] [6.83056702e-01 8.16943298e-01 5.00396396e-01] [3.16943298e-01 1.83056702e-01 5.00396396e-01] [3.63985751e-02 1.31681263e-01 2.50000000e-01] [9.63601425e-01 8.68318737e-01 2.50000000e-01] [1.31681263e-01 9.63601425e-01 7.50000000e-01] [8.68318737e-01 3.63985751e-02 7.50000000e-01] [4.63601425e-01 6.31681263e-01 7.50000000e-01] [5.36398575e-01 3.68318737e-01 7.50000000e-01] [3.68318737e-01 4.63601425e-01 2.50000000e-01] [6.31681263e-01 5.36398575e-01 2.50000000e-01] [7.64407368e-01 6.56992689e-02 2.50000000e-01] [2.35592632e-01 9.34300731e-01 2.50000000e-01] [6.56992689e-02 2.35592632e-01 7.50000000e-01] [9.34300731e-01 7.64407368e-01 7.50000000e-01] [7.35592632e-01 5.65699269e-01 7.50000000e-01] [2.64407368e-01 4.34300731e-01 7.50000000e-01] [4.34300731e-01 7.35592632e-01 2.50000000e-01] [5.65699269e-01 2.64407368e-01 2.50000000e-01]] cellpar = Cell([[10.147187283104463, -1.0796886193874735e-35, 4.284557157728934e-40], [3.549575068306597e-36, 10.14718728310446, -1.9637250820120288e-19], [1.3038289620388153e-38, -1.0154133687154691e-19, 5.356212494496834]]) forces = [[-2.50147480e-31 -9.52670803e-29 5.02525121e-09] [ 5.00294959e-31 9.52670803e-29 -5.02525121e-09] [-2.81694342e-09 -2.81694342e-09 9.94348605e-10] [ 2.81694342e-09 2.81694342e-09 9.94348605e-10] [-2.81694342e-09 2.81694342e-09 -9.94348605e-10] [ 2.81694342e-09 -2.81694342e-09 -9.94348605e-10] [-3.49153435e-09 -3.49153435e-09 3.14354790e-09] [ 3.49153435e-09 3.49153435e-09 3.14354790e-09] [-3.49153435e-09 3.49153435e-09 -3.14354790e-09] [ 3.49153435e-09 -3.49153435e-09 -3.14354790e-09] [ 5.91793660e-09 5.91793660e-09 -5.41031059e-09] [-5.91793660e-09 -5.91793660e-09 -5.41031059e-09] [ 5.91793660e-09 -5.91793660e-09 5.41031059e-09] [-5.91793660e-09 5.91793660e-09 5.41031059e-09] [-5.33832999e-09 2.63238081e-10 -7.02379065e-10] [ 5.33832999e-09 -2.63238081e-10 -7.02379065e-10] [ 2.63238081e-10 5.33832999e-09 7.02379065e-10] [-2.63238081e-10 -5.33832999e-09 7.02379065e-10] [ 5.33832999e-09 2.63238081e-10 7.02379065e-10] [-5.33832999e-09 -2.63238081e-10 7.02379065e-10] [-2.63238081e-10 5.33832999e-09 -7.02379065e-10] [ 2.63238081e-10 -5.33832999e-09 -7.02379065e-10] [-1.01149148e-09 -5.47806438e-09 6.69363564e-10] [ 1.01149148e-09 5.47806438e-09 6.69363564e-10] [-5.47806438e-09 1.01149148e-09 -6.69363564e-10] [ 5.47806438e-09 -1.01149148e-09 -6.69363564e-10] [ 1.01149148e-09 -5.47806438e-09 -6.69363564e-10] [-1.01149148e-09 5.47806438e-09 -6.69363564e-10] [ 5.47806438e-09 1.01149148e-09 6.69363564e-10] [-5.47806438e-09 -1.01149148e-09 6.69363564e-10]] stress = [-4.27227830e-11 -4.27227830e-11 -3.77746150e-11 -1.59886505e-29 7.83768996e-50 -2.80907584e-63] energy per atom = -7.981476503841058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.