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_2004NISTretabulation_Ta__MO_568033730744_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 16:56:50 -238.760782 0.842263 BFGS: 1 16:56:50 -238.806195 0.828808 BFGS: 2 16:56:50 -238.955305 0.768577 BFGS: 3 16:56:50 -239.059058 0.703645 BFGS: 4 16:56:50 -239.131908 0.634781 BFGS: 5 16:56:50 -239.185935 0.562638 BFGS: 6 16:56:50 -239.230172 0.487666 BFGS: 7 16:56:50 -239.270189 0.410121 BFGS: 8 16:56:50 -239.308540 0.330035 BFGS: 9 16:56:50 -239.345636 0.283493 BFGS: 10 16:56:50 -239.380226 0.221876 BFGS: 11 16:56:50 -239.408745 0.149887 BFGS: 12 16:56:50 -239.419680 0.160841 BFGS: 13 16:56:50 -239.424105 0.139632 BFGS: 14 16:56:51 -239.426543 0.113997 BFGS: 15 16:56:51 -239.428215 0.099735 BFGS: 16 16:56:51 -239.430486 0.091623 BFGS: 17 16:56:51 -239.432296 0.097101 BFGS: 18 16:56:51 -239.433620 0.108254 BFGS: 19 16:56:51 -239.434831 0.116162 BFGS: 20 16:56:51 -239.436420 0.115667 BFGS: 21 16:56:51 -239.438222 0.099448 BFGS: 22 16:56:51 -239.439734 0.071088 BFGS: 23 16:56:51 -239.440804 0.044704 BFGS: 24 16:56:51 -239.441759 0.036006 BFGS: 25 16:56:51 -239.442683 0.026813 BFGS: 26 16:56:51 -239.443275 0.025478 BFGS: 27 16:56:51 -239.443523 0.021807 BFGS: 28 16:56:51 -239.443657 0.017176 BFGS: 29 16:56:51 -239.443800 0.017348 BFGS: 30 16:56:51 -239.443936 0.013151 BFGS: 31 16:56:51 -239.444034 0.014571 BFGS: 32 16:56:51 -239.444106 0.013948 BFGS: 33 16:56:51 -239.444174 0.009291 BFGS: 34 16:56:51 -239.444228 0.004077 BFGS: 35 16:56:51 -239.444250 0.004001 BFGS: 36 16:56:51 -239.444255 0.002830 BFGS: 37 16:56:51 -239.444257 0.002670 BFGS: 38 16:56:51 -239.444260 0.002313 BFGS: 39 16:56:51 -239.444261 0.001846 BFGS: 40 16:56:51 -239.444262 0.001508 BFGS: 41 16:56:51 -239.444263 0.001324 BFGS: 42 16:56:51 -239.444263 0.001096 BFGS: 43 16:56:51 -239.444264 0.000749 BFGS: 44 16:56:51 -239.444265 0.000789 BFGS: 45 16:56:51 -239.444265 0.000821 BFGS: 46 16:56:51 -239.444265 0.000660 BFGS: 47 16:56:51 -239.444265 0.000456 BFGS: 48 16:56:51 -239.444265 0.000490 BFGS: 49 16:56:51 -239.444265 0.000536 BFGS: 50 16:56:51 -239.444266 0.000419 BFGS: 51 16:56:51 -239.444266 0.000264 BFGS: 52 16:56:51 -239.444266 0.000272 BFGS: 53 16:56:51 -239.444266 0.000327 BFGS: 54 16:56:51 -239.444266 0.000262 BFGS: 55 16:56:51 -239.444266 0.000146 BFGS: 56 16:56:51 -239.444266 0.000093 BFGS: 57 16:56:51 -239.444266 0.000126 BFGS: 58 16:56:51 -239.444266 0.000115 BFGS: 59 16:56:51 -239.444266 0.000065 BFGS: 60 16:56:51 -239.444266 0.000015 BFGS: 61 16:56:51 -239.444266 0.000005 BFGS: 62 16:56:51 -239.444266 0.000003 BFGS: 63 16:56:51 -239.444266 0.000003 BFGS: 64 16:56:51 -239.444266 0.000002 BFGS: 65 16:56:51 -239.444266 0.000002 BFGS: 66 16:56:51 -239.444266 0.000001 BFGS: 67 16:56:51 -239.444266 0.000001 BFGS: 68 16:56:51 -239.444266 0.000001 BFGS: 69 16:56:51 -239.444266 0.000001 BFGS: 70 16:56:51 -239.444266 0.000001 BFGS: 71 16:56:51 -239.444266 0.000001 BFGS: 72 16:56:52 -239.444266 0.000001 BFGS: 73 16:56:52 -239.444266 0.000001 BFGS: 74 16:56:52 -239.444266 0.000001 BFGS: 75 16:56:52 -239.444266 0.000001 BFGS: 76 16:56:52 -239.444266 0.000001 BFGS: 77 16:56:52 -239.444266 0.000000 BFGS: 78 16:56:52 -239.444266 0.000000 BFGS: 79 16:56:52 -239.444266 0.000000 BFGS: 80 16:56:52 -239.444266 0.000000 BFGS: 81 16:56:52 -239.444266 0.000000 BFGS: 82 16:56:52 -239.444266 0.000000 BFGS: 83 16:56:52 -239.444266 0.000000 BFGS: 84 16:56:52 -239.444266 0.000000 BFGS: 85 16:56:52 -239.444266 0.000000 BFGS: 86 16:56:52 -239.444266 0.000000 BFGS: 87 16:56:52 -239.444266 0.000000 BFGS: 88 16:56:52 -239.444266 0.000000 BFGS: 89 16:56:52 -239.444266 0.000000 BFGS: 90 16:56:52 -239.444266 0.000000 BFGS: 91 16:56:52 -239.444266 0.000000 BFGS: 92 16:56:52 -239.444266 0.000000 BFGS: 93 16:56:52 -239.444266 0.000000 BFGS: 94 16:56:52 -239.444266 0.000000 BFGS: 95 16:56:52 -239.444266 0.000000 BFGS: 96 16:56:52 -239.444266 0.000000 BFGS: 97 16:56:52 -239.444266 0.000000 BFGS: 98 16:56:52 -239.444266 0.000000 BFGS: 99 16:56:52 -239.444266 0.000000 BFGS: 100 16:56:52 -239.444266 0.000000 BFGS: 101 16:56:52 -239.444266 0.000000 BFGS: 102 16:56:52 -239.444266 0.000000 BFGS: 103 16:56:52 -239.444266 0.000000 BFGS: 104 16:56:52 -239.444266 0.000000 BFGS: 105 16:56:52 -239.444266 0.000000 BFGS: 106 16:56:52 -239.444266 0.000000 BFGS: 107 16:56:52 -239.444266 0.000000 BFGS: 108 16:56:52 -239.444266 0.000000 BFGS: 109 16:56:52 -239.444266 0.000000 BFGS: 110 16:56:52 -239.444266 0.000000 BFGS: 111 16:56:52 -239.444266 0.000000 BFGS: 112 16:56:52 -239.444266 0.000000 BFGS: 113 16:56:52 -239.444266 0.000000 BFGS: 114 16:56:52 -239.444266 0.000000 BFGS: 115 16:56:52 -239.444266 0.000000 BFGS: 116 16:56:52 -239.444266 0.000000 BFGS: 117 16:56:52 -239.444266 0.000000 BFGS: 118 16:56:52 -239.444266 0.000000 BFGS: 119 16:56:52 -239.444266 0.000000 BFGS: 120 16:56:52 -239.444266 0.000000 BFGS: 121 16:56:52 -239.444266 0.000000 BFGS: 122 16:56:52 -239.444266 0.000000 BFGS: 123 16:56:52 -239.444266 0.000000 BFGS: 124 16:56:52 -239.444266 0.000000 BFGS: 125 16:56:52 -239.444266 0.000000 BFGS: 126 16:56:52 -239.444266 0.000000 BFGS: 127 16:56:52 -239.444266 0.000000 BFGS: 128 16:56:52 -239.444266 0.000000 BFGS: 129 16:56:52 -239.444266 0.000000 BFGS: 130 16:56:52 -239.444266 0.000000 BFGS: 131 16:56:52 -239.444266 0.000000 BFGS: 132 16:56:52 -239.444266 0.000000 BFGS: 133 16:56:53 -239.444266 0.000000 BFGS: 134 16:56:53 -239.444266 0.000000 BFGS: 135 16:56:53 -239.444266 0.000000 BFGS: 136 16:56:53 -239.444266 0.000000 BFGS: 137 16:56:53 -239.444266 0.000000 BFGS: 138 16:56:53 -239.444266 0.000000 BFGS: 139 16:56:53 -239.444266 0.000000 BFGS: 140 16:56:53 -239.444266 0.000000 BFGS: 141 16:56:53 -239.444266 0.000000 BFGS: 142 16:56:53 -239.444266 0.000000 BFGS: 143 16:56:53 -239.444266 0.000000 BFGS: 144 16:56:53 -239.444266 0.000000 BFGS: 145 16:56:53 -239.444266 0.000000 BFGS: 146 16:56:53 -239.444266 0.000000 BFGS: 147 16:56:53 -239.444266 0.000000 BFGS: 148 16:56:53 -239.444266 0.000000 BFGS: 149 16:56:53 -239.444266 0.000000 BFGS: 150 16:56:53 -239.444266 0.000000 BFGS: 151 16:56:53 -239.444266 0.000000 BFGS: 152 16:56:53 -239.444266 0.000000 BFGS: 153 16:56:53 -239.444266 0.000000 BFGS: 154 16:56:53 -239.444266 0.000000 BFGS: 155 16:56:53 -239.444266 0.000000 Minimization converged after 155 steps. Maximum force component: 6.8926750129658186e-09 eV/Angstrom Maximum stress component: 4.2009534335917176e-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] [8.16944600e-01 3.16944600e-01 3.96515386e-04] [1.83055400e-01 6.83055400e-01 3.96515386e-04] [3.16944600e-01 1.83055400e-01 9.99603485e-01] [6.83055400e-01 8.16944600e-01 9.99603485e-01] [6.01249004e-01 1.01249004e-01 7.50000000e-01] [3.98750996e-01 8.98750996e-01 7.50000000e-01] [1.01249004e-01 3.98750996e-01 2.50000000e-01] [8.98750996e-01 6.01249004e-01 2.50000000e-01] [1.83055400e-01 6.83055400e-01 4.99603485e-01] [8.16944600e-01 3.16944600e-01 4.99603485e-01] [6.83055400e-01 8.16944600e-01 5.00396515e-01] [3.16944600e-01 1.83055400e-01 5.00396515e-01] [3.63995359e-02 1.31681648e-01 2.50000000e-01] [9.63600464e-01 8.68318352e-01 2.50000000e-01] [1.31681648e-01 9.63600464e-01 7.50000000e-01] [8.68318352e-01 3.63995359e-02 7.50000000e-01] [4.63600464e-01 6.31681648e-01 7.50000000e-01] [5.36399536e-01 3.68318352e-01 7.50000000e-01] [3.68318352e-01 4.63600464e-01 2.50000000e-01] [6.31681648e-01 5.36399536e-01 2.50000000e-01] [7.64407999e-01 6.57002888e-02 2.50000000e-01] [2.35592001e-01 9.34299711e-01 2.50000000e-01] [6.57002888e-02 2.35592001e-01 7.50000000e-01] [9.34299711e-01 7.64407999e-01 7.50000000e-01] [7.35592001e-01 5.65700289e-01 7.50000000e-01] [2.64407999e-01 4.34299711e-01 7.50000000e-01] [4.34299711e-01 7.35592001e-01 2.50000000e-01] [5.65700289e-01 2.64407999e-01 2.50000000e-01]] cellpar = Cell([[10.147194363846346, 1.3176702090764028e-36, -7.545204982387574e-39], [6.3410035727562605e-37, 10.147194363846344, 2.5281728923057337e-18], [-2.492299592229748e-37, 1.2913607774468092e-18, 5.356213509338583]]) forces = [[-1.00059062e-30 1.66179525e-27 6.89267501e-09] [-1.00059062e-30 -1.66179525e-27 -6.89267501e-09] [-1.32009884e-09 -1.32009884e-09 8.53004015e-10] [ 1.32009884e-09 1.32009884e-09 8.53004015e-10] [-1.32009884e-09 1.32009884e-09 -8.53004015e-10] [ 1.32009884e-09 -1.32009884e-09 -8.53004015e-10] [-2.78613195e-09 -2.78613195e-09 4.90525730e-09] [ 2.78613195e-09 2.78613195e-09 4.90525730e-09] [-2.78613195e-09 2.78613195e-09 -4.90525730e-09] [ 2.78613195e-09 -2.78613195e-09 -4.90525730e-09] [ 5.86966027e-09 5.86966027e-09 -4.94257572e-09] [-5.86966027e-09 -5.86966027e-09 -4.94257572e-09] [ 5.86966027e-09 -5.86966027e-09 4.94257572e-09] [-5.86966027e-09 5.86966027e-09 4.94257572e-09] [-4.34282487e-09 2.75893499e-10 -2.09790109e-10] [ 4.34282487e-09 -2.75893499e-10 -2.09790109e-10] [ 2.75893499e-10 4.34282487e-09 2.09790109e-10] [-2.75893499e-10 -4.34282487e-09 2.09790109e-10] [ 4.34282487e-09 2.75893499e-10 2.09790109e-10] [-4.34282487e-09 -2.75893499e-10 2.09790109e-10] [-2.75893499e-10 4.34282487e-09 -2.09790109e-10] [ 2.75893499e-10 -4.34282487e-09 -2.09790109e-10] [-1.01658877e-09 -4.58172580e-09 1.91240247e-10] [ 1.01658877e-09 4.58172580e-09 1.91240247e-10] [-4.58172580e-09 1.01658877e-09 -1.91240247e-10] [ 4.58172580e-09 -1.01658877e-09 -1.91240247e-10] [ 1.01658877e-09 -4.58172580e-09 -1.91240247e-10] [-1.01658877e-09 4.58172580e-09 -1.91240247e-10] [ 4.58172580e-09 1.01658877e-09 1.91240247e-10] [-4.58172580e-09 -1.01658877e-09 1.91240247e-10]] stress = [-4.20095343e-11 -4.20095343e-11 -3.76319572e-11 2.16620325e-27 -4.53572375e-34 2.01944169e-50] energy per atom = -7.981475521092416 =============================================== 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.