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 16:56:51 -238.760778 0.842441 BFGS: 1 16:56:51 -238.806194 0.828954 BFGS: 2 16:56:51 -238.955303 0.768480 BFGS: 3 16:56:51 -239.059074 0.703820 BFGS: 4 16:56:51 -239.131951 0.634618 BFGS: 5 16:56:51 -239.186007 0.562660 BFGS: 6 16:56:51 -239.230241 0.487563 BFGS: 7 16:56:51 -239.270242 0.410023 BFGS: 8 16:56:51 -239.308585 0.330184 BFGS: 9 16:56:51 -239.345632 0.283615 BFGS: 10 16:56:51 -239.380198 0.221843 BFGS: 11 16:56:51 -239.408704 0.149857 BFGS: 12 16:56:51 -239.419683 0.161051 BFGS: 13 16:56:51 -239.424118 0.139532 BFGS: 14 16:56:51 -239.426537 0.114200 BFGS: 15 16:56:51 -239.428225 0.099487 BFGS: 16 16:56:51 -239.430466 0.091194 BFGS: 17 16:56:51 -239.432312 0.097259 BFGS: 18 16:56:51 -239.433604 0.108219 BFGS: 19 16:56:51 -239.434851 0.116111 BFGS: 20 16:56:51 -239.436399 0.115792 BFGS: 21 16:56:51 -239.438210 0.099644 BFGS: 22 16:56:51 -239.439736 0.071757 BFGS: 23 16:56:51 -239.440824 0.044372 BFGS: 24 16:56:51 -239.441732 0.036184 BFGS: 25 16:56:51 -239.442714 0.026791 BFGS: 26 16:56:51 -239.443282 0.025457 BFGS: 27 16:56:51 -239.443531 0.021708 BFGS: 28 16:56:52 -239.443663 0.017187 BFGS: 29 16:56:52 -239.443812 0.017150 BFGS: 30 16:56:52 -239.443945 0.012937 BFGS: 31 16:56:52 -239.444042 0.014680 BFGS: 32 16:56:52 -239.444114 0.013991 BFGS: 33 16:56:52 -239.444183 0.009190 BFGS: 34 16:56:52 -239.444236 0.004279 BFGS: 35 16:56:52 -239.444258 0.004067 BFGS: 36 16:56:52 -239.444263 0.002899 BFGS: 37 16:56:52 -239.444265 0.002733 BFGS: 38 16:56:52 -239.444268 0.002344 BFGS: 39 16:56:52 -239.444269 0.001854 BFGS: 40 16:56:52 -239.444270 0.001509 BFGS: 41 16:56:52 -239.444271 0.001319 BFGS: 42 16:56:52 -239.444271 0.001076 BFGS: 43 16:56:52 -239.444272 0.000772 BFGS: 44 16:56:52 -239.444273 0.000824 BFGS: 45 16:56:52 -239.444273 0.000826 BFGS: 46 16:56:52 -239.444273 0.000649 BFGS: 47 16:56:52 -239.444273 0.000443 BFGS: 48 16:56:52 -239.444273 0.000512 BFGS: 49 16:56:52 -239.444274 0.000546 BFGS: 50 16:56:52 -239.444274 0.000419 BFGS: 51 16:56:52 -239.444274 0.000260 BFGS: 52 16:56:52 -239.444274 0.000282 BFGS: 53 16:56:52 -239.444274 0.000335 BFGS: 54 16:56:52 -239.444274 0.000265 BFGS: 55 16:56:52 -239.444274 0.000143 BFGS: 56 16:56:52 -239.444274 0.000094 BFGS: 57 16:56:52 -239.444274 0.000125 BFGS: 58 16:56:52 -239.444274 0.000114 BFGS: 59 16:56:52 -239.444274 0.000064 BFGS: 60 16:56:52 -239.444274 0.000014 BFGS: 61 16:56:52 -239.444274 0.000006 BFGS: 62 16:56:52 -239.444274 0.000005 BFGS: 63 16:56:52 -239.444274 0.000004 BFGS: 64 16:56:52 -239.444274 0.000003 BFGS: 65 16:56:52 -239.444274 0.000002 BFGS: 66 16:56:52 -239.444274 0.000001 BFGS: 67 16:56:52 -239.444274 0.000001 BFGS: 68 16:56:52 -239.444274 0.000001 BFGS: 69 16:56:52 -239.444274 0.000001 BFGS: 70 16:56:52 -239.444274 0.000001 BFGS: 71 16:56:52 -239.444274 0.000001 BFGS: 72 16:56:52 -239.444274 0.000001 BFGS: 73 16:56:52 -239.444274 0.000001 BFGS: 74 16:56:52 -239.444274 0.000001 BFGS: 75 16:56:52 -239.444274 0.000001 BFGS: 76 16:56:53 -239.444274 0.000001 BFGS: 77 16:56:53 -239.444274 0.000000 BFGS: 78 16:56:53 -239.444274 0.000000 BFGS: 79 16:56:53 -239.444274 0.000000 BFGS: 80 16:56:53 -239.444274 0.000000 BFGS: 81 16:56:53 -239.444274 0.000000 BFGS: 82 16:56:53 -239.444274 0.000000 BFGS: 83 16:56:53 -239.444274 0.000000 BFGS: 84 16:56:53 -239.444274 0.000000 BFGS: 85 16:56:53 -239.444274 0.000000 BFGS: 86 16:56:53 -239.444274 0.000000 BFGS: 87 16:56:53 -239.444274 0.000000 BFGS: 88 16:56:53 -239.444274 0.000000 BFGS: 89 16:56:53 -239.444274 0.000000 BFGS: 90 16:56:53 -239.444274 0.000000 BFGS: 91 16:56:53 -239.444274 0.000000 BFGS: 92 16:56:53 -239.444274 0.000000 BFGS: 93 16:56:53 -239.444274 0.000000 BFGS: 94 16:56:53 -239.444274 0.000000 BFGS: 95 16:56:53 -239.444274 0.000000 BFGS: 96 16:56:53 -239.444274 0.000000 BFGS: 97 16:56:53 -239.444274 0.000000 BFGS: 98 16:56:53 -239.444274 0.000000 BFGS: 99 16:56:53 -239.444274 0.000000 BFGS: 100 16:56:53 -239.444274 0.000000 BFGS: 101 16:56:53 -239.444274 0.000000 BFGS: 102 16:56:53 -239.444274 0.000000 BFGS: 103 16:56:54 -239.444274 0.000000 BFGS: 104 16:56:54 -239.444274 0.000000 BFGS: 105 16:56:54 -239.444274 0.000000 BFGS: 106 16:56:54 -239.444274 0.000000 BFGS: 107 16:56:54 -239.444274 0.000000 BFGS: 108 16:56:54 -239.444274 0.000000 BFGS: 109 16:56:54 -239.444274 0.000000 BFGS: 110 16:56:54 -239.444274 0.000000 BFGS: 111 16:56:54 -239.444274 0.000000 BFGS: 112 16:56:54 -239.444274 0.000000 BFGS: 113 16:56:54 -239.444274 0.000000 BFGS: 114 16:56:54 -239.444274 0.000000 BFGS: 115 16:56:54 -239.444274 0.000000 BFGS: 116 16:56:54 -239.444274 0.000000 BFGS: 117 16:56:54 -239.444274 0.000000 BFGS: 118 16:56:54 -239.444274 0.000000 BFGS: 119 16:56:54 -239.444274 0.000000 BFGS: 120 16:56:54 -239.444274 0.000000 BFGS: 121 16:56:54 -239.444274 0.000000 BFGS: 122 16:56:54 -239.444274 0.000000 BFGS: 123 16:56:54 -239.444274 0.000000 BFGS: 124 16:56:54 -239.444274 0.000000 BFGS: 125 16:56:54 -239.444274 0.000000 BFGS: 126 16:56:54 -239.444274 0.000000 BFGS: 127 16:56:54 -239.444274 0.000000 BFGS: 128 16:56:54 -239.444274 0.000000 BFGS: 129 16:56:54 -239.444274 0.000000 BFGS: 130 16:56:54 -239.444274 0.000000 BFGS: 131 16:56:54 -239.444274 0.000000 BFGS: 132 16:56:54 -239.444274 0.000000 BFGS: 133 16:56:54 -239.444274 0.000000 BFGS: 134 16:56:54 -239.444274 0.000000 BFGS: 135 16:56:54 -239.444274 0.000000 BFGS: 136 16:56:54 -239.444274 0.000000 BFGS: 137 16:56:54 -239.444274 0.000000 BFGS: 138 16:56:54 -239.444274 0.000000 BFGS: 139 16:56:54 -239.444274 0.000000 BFGS: 140 16:56:55 -239.444274 0.000000 BFGS: 141 16:56:55 -239.444274 0.000000 BFGS: 142 16:56:55 -239.444274 0.000000 BFGS: 143 16:56:55 -239.444274 0.000000 BFGS: 144 16:56:55 -239.444274 0.000000 BFGS: 145 16:56:55 -239.444274 0.000000 BFGS: 146 16:56:55 -239.444274 0.000000 BFGS: 147 16:56:55 -239.444274 0.000000 BFGS: 148 16:56:55 -239.444274 0.000000 BFGS: 149 16:56:55 -239.444274 0.000000 BFGS: 150 16:56:55 -239.444274 0.000000 BFGS: 151 16:56:55 -239.444274 0.000000 BFGS: 152 16:56:55 -239.444274 0.000000 BFGS: 153 16:56:55 -239.444274 0.000000 BFGS: 154 16:56:55 -239.444274 0.000000 BFGS: 155 16:56:55 -239.444274 0.000000 BFGS: 156 16:56:55 -239.444274 0.000000 BFGS: 157 16:56:55 -239.444274 0.000000 BFGS: 158 16:56:55 -239.444274 0.000000 BFGS: 159 16:56:55 -239.444274 0.000000 BFGS: 160 16:56:55 -239.444274 0.000000 Minimization converged after 160 steps. Maximum force component: 5.917940007634754e-09 eV/Angstrom Maximum stress component: 4.272290658433985e-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 = [[1.46380861e-32 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([[10.147187283104461, -7.121913846448667e-36, -1.6365029977618514e-39], [-5.393905996893004e-36, 10.147187283104458, -6.29443224463128e-21], [-1.3012063311364766e-37, -3.4645741224932294e-21, 5.356212494496836]]) forces = [[-1.22080547e-46 -3.25049989e-30 5.02525492e-09] [ 5.00294959e-31 3.25049989e-30 -5.02525492e-09] [-2.81694768e-09 -2.81694768e-09 9.94341871e-10] [ 2.81694768e-09 2.81694768e-09 9.94341871e-10] [-2.81694768e-09 2.81694768e-09 -9.94341871e-10] [ 2.81694768e-09 -2.81694768e-09 -9.94341871e-10] [-3.49152975e-09 -3.49152975e-09 3.14355259e-09] [ 3.49152975e-09 3.49152975e-09 3.14355259e-09] [-3.49152975e-09 3.49152975e-09 -3.14355259e-09] [ 3.49152975e-09 -3.49152975e-09 -3.14355259e-09] [ 5.91794001e-09 5.91794001e-09 -5.41030680e-09] [-5.91794001e-09 -5.91794001e-09 -5.41030680e-09] [ 5.91794001e-09 -5.91794001e-09 5.41030680e-09] [-5.91794001e-09 5.91794001e-09 5.41030680e-09] [-5.33832743e-09 2.63243547e-10 -7.02387064e-10] [ 5.33832743e-09 -2.63243547e-10 -7.02387064e-10] [ 2.63243547e-10 5.33832743e-09 7.02387064e-10] [-2.63243547e-10 -5.33832743e-09 7.02387064e-10] [ 5.33832743e-09 2.63243547e-10 7.02387064e-10] [-5.33832743e-09 -2.63243547e-10 7.02387064e-10] [-2.63243547e-10 5.33832743e-09 -7.02387064e-10] [ 2.63243547e-10 -5.33832743e-09 -7.02387064e-10] [-1.01149900e-09 -5.47806478e-09 6.69357286e-10] [ 1.01149900e-09 5.47806478e-09 6.69357286e-10] [-5.47806478e-09 1.01149900e-09 -6.69357286e-10] [ 5.47806478e-09 -1.01149900e-09 -6.69357286e-10] [ 1.01149900e-09 -5.47806478e-09 -6.69357286e-10] [-1.01149900e-09 5.47806478e-09 -6.69357286e-10] [ 5.47806478e-09 1.01149900e-09 6.69357286e-10] [-5.47806478e-09 -1.01149900e-09 6.69357286e-10]] stress = [-4.27229066e-11 -4.27229066e-11 -3.77742746e-11 7.80433580e-29 1.13393194e-34 -2.63622226e-52] energy per atom = -7.981476503841056 =============================================== 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.