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_LiSiegelAdams_2003_Ta__MO_103054252769_005 ==== 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 09:53:34 -239.358143 1.039838 BFGS: 1 09:53:34 -239.425915 1.016799 BFGS: 2 09:53:34 -239.620108 0.945868 BFGS: 3 09:53:34 -239.776067 0.879151 BFGS: 4 09:53:34 -239.903409 0.807255 BFGS: 5 09:53:34 -240.008740 0.725456 BFGS: 6 09:53:34 -240.096288 0.631725 BFGS: 7 09:53:35 -240.168481 0.525113 BFGS: 8 09:53:35 -240.227125 0.433018 BFGS: 9 09:53:35 -240.274436 0.412827 BFGS: 10 09:53:35 -240.312319 0.346335 BFGS: 11 09:53:35 -240.340990 0.218017 BFGS: 12 09:53:35 -240.354346 0.144662 BFGS: 13 09:53:35 -240.365095 0.116932 BFGS: 14 09:53:35 -240.369090 0.073910 BFGS: 15 09:53:35 -240.371172 0.073520 BFGS: 16 09:53:35 -240.373581 0.075696 BFGS: 17 09:53:35 -240.375536 0.059038 BFGS: 18 09:53:35 -240.376515 0.065148 BFGS: 19 09:53:35 -240.376997 0.079433 BFGS: 20 09:53:36 -240.377512 0.087847 BFGS: 21 09:53:36 -240.378246 0.087616 BFGS: 22 09:53:36 -240.379005 0.073271 BFGS: 23 09:53:36 -240.379588 0.051147 BFGS: 24 09:53:36 -240.380051 0.030803 BFGS: 25 09:53:36 -240.380551 0.024975 BFGS: 26 09:53:36 -240.381025 0.019592 BFGS: 27 09:53:36 -240.381302 0.017369 BFGS: 28 09:53:36 -240.381424 0.014202 BFGS: 29 09:53:37 -240.381512 0.013858 BFGS: 30 09:53:37 -240.381610 0.013106 BFGS: 31 09:53:37 -240.381685 0.011944 BFGS: 32 09:53:37 -240.381722 0.011970 BFGS: 33 09:53:37 -240.381738 0.008109 BFGS: 34 09:53:37 -240.381751 0.003836 BFGS: 35 09:53:38 -240.381759 0.002514 BFGS: 36 09:53:38 -240.381761 0.001675 BFGS: 37 09:53:38 -240.381762 0.001349 BFGS: 38 09:53:38 -240.381763 0.001046 BFGS: 39 09:53:39 -240.381764 0.000896 BFGS: 40 09:53:39 -240.381764 0.000861 BFGS: 41 09:53:39 -240.381765 0.000789 BFGS: 42 09:53:39 -240.381765 0.000659 BFGS: 43 09:53:40 -240.381765 0.000436 BFGS: 44 09:53:40 -240.381765 0.000409 BFGS: 45 09:53:40 -240.381765 0.000257 BFGS: 46 09:53:40 -240.381765 0.000140 BFGS: 47 09:53:40 -240.381765 0.000109 BFGS: 48 09:53:40 -240.381765 0.000123 BFGS: 49 09:53:40 -240.381765 0.000094 BFGS: 50 09:53:40 -240.381765 0.000063 BFGS: 51 09:53:41 -240.381765 0.000061 BFGS: 52 09:53:41 -240.381765 0.000060 BFGS: 53 09:53:41 -240.381765 0.000062 BFGS: 54 09:53:41 -240.381765 0.000056 BFGS: 55 09:53:41 -240.381765 0.000047 BFGS: 56 09:53:41 -240.381765 0.000030 BFGS: 57 09:53:41 -240.381765 0.000023 BFGS: 58 09:53:42 -240.381765 0.000013 BFGS: 59 09:53:42 -240.381765 0.000004 BFGS: 60 09:53:42 -240.381765 0.000001 BFGS: 61 09:53:42 -240.381765 0.000001 BFGS: 62 09:53:42 -240.381765 0.000001 BFGS: 63 09:53:42 -240.381765 0.000001 BFGS: 64 09:53:42 -240.381765 0.000001 BFGS: 65 09:53:42 -240.381765 0.000001 BFGS: 66 09:53:42 -240.381765 0.000000 BFGS: 67 09:53:42 -240.381765 0.000000 BFGS: 68 09:53:42 -240.381765 0.000000 BFGS: 69 09:53:43 -240.381765 0.000000 BFGS: 70 09:53:43 -240.381765 0.000000 BFGS: 71 09:53:44 -240.381765 0.000000 BFGS: 72 09:53:44 -240.381765 0.000000 BFGS: 73 09:53:44 -240.381765 0.000000 BFGS: 74 09:53:44 -240.381765 0.000000 BFGS: 75 09:53:44 -240.381765 0.000000 BFGS: 76 09:53:44 -240.381765 0.000000 BFGS: 77 09:53:44 -240.381765 0.000000 BFGS: 78 09:53:44 -240.381765 0.000000 BFGS: 79 09:53:44 -240.381765 0.000000 BFGS: 80 09:53:44 -240.381765 0.000000 BFGS: 81 09:53:44 -240.381765 0.000000 BFGS: 82 09:53:45 -240.381765 0.000000 BFGS: 83 09:53:45 -240.381765 0.000000 BFGS: 84 09:53:45 -240.381765 0.000000 BFGS: 85 09:53:45 -240.381765 0.000000 BFGS: 86 09:53:45 -240.381765 0.000000 BFGS: 87 09:53:45 -240.381765 0.000000 BFGS: 88 09:53:45 -240.381765 0.000000 BFGS: 89 09:53:45 -240.381765 0.000000 BFGS: 90 09:53:45 -240.381765 0.000000 BFGS: 91 09:53:45 -240.381765 0.000000 BFGS: 92 09:53:45 -240.381765 0.000000 BFGS: 93 09:53:45 -240.381765 0.000000 BFGS: 94 09:53:45 -240.381765 0.000000 BFGS: 95 09:53:45 -240.381765 0.000000 BFGS: 96 09:53:46 -240.381765 0.000000 BFGS: 97 09:53:46 -240.381765 0.000000 BFGS: 98 09:53:46 -240.381765 0.000000 BFGS: 99 09:53:46 -240.381765 0.000000 BFGS: 100 09:53:46 -240.381765 0.000000 BFGS: 101 09:53:46 -240.381765 0.000000 BFGS: 102 09:53:47 -240.381765 0.000000 BFGS: 103 09:53:47 -240.381765 0.000000 BFGS: 104 09:53:47 -240.381765 0.000000 BFGS: 105 09:53:47 -240.381765 0.000000 BFGS: 106 09:53:48 -240.381765 0.000000 BFGS: 107 09:53:48 -240.381765 0.000000 BFGS: 108 09:53:48 -240.381765 0.000000 BFGS: 109 09:53:48 -240.381765 0.000000 BFGS: 110 09:53:49 -240.381765 0.000000 BFGS: 111 09:53:49 -240.381765 0.000000 BFGS: 112 09:53:49 -240.381765 0.000000 BFGS: 113 09:53:49 -240.381765 0.000000 BFGS: 114 09:53:49 -240.381765 0.000000 BFGS: 115 09:53:50 -240.381765 0.000000 BFGS: 116 09:53:50 -240.381765 0.000000 BFGS: 117 09:53:50 -240.381765 0.000000 BFGS: 118 09:53:50 -240.381765 0.000000 BFGS: 119 09:53:50 -240.381765 0.000000 BFGS: 120 09:53:51 -240.381765 0.000000 BFGS: 121 09:53:51 -240.381765 0.000000 BFGS: 122 09:53:51 -240.381765 0.000000 BFGS: 123 09:53:51 -240.381765 0.000000 BFGS: 124 09:53:51 -240.381765 0.000000 BFGS: 125 09:53:52 -240.381765 0.000000 BFGS: 126 09:53:52 -240.381765 0.000000 BFGS: 127 09:53:52 -240.381765 0.000000 BFGS: 128 09:53:52 -240.381765 0.000000 BFGS: 129 09:53:52 -240.381765 0.000000 BFGS: 130 09:53:52 -240.381765 0.000000 BFGS: 131 09:53:53 -240.381765 0.000000 BFGS: 132 09:53:53 -240.381765 0.000000 BFGS: 133 09:53:54 -240.381765 0.000000 BFGS: 134 09:53:54 -240.381765 0.000000 BFGS: 135 09:53:54 -240.381765 0.000000 BFGS: 136 09:53:54 -240.381765 0.000000 BFGS: 137 09:53:55 -240.381765 0.000000 BFGS: 138 09:53:55 -240.381765 0.000000 BFGS: 139 09:53:55 -240.381765 0.000000 BFGS: 140 09:53:55 -240.381765 0.000000 BFGS: 141 09:53:55 -240.381765 0.000000 BFGS: 142 09:53:55 -240.381765 0.000000 BFGS: 143 09:53:56 -240.381765 0.000000 BFGS: 144 09:53:56 -240.381765 0.000000 BFGS: 145 09:53:56 -240.381765 0.000000 BFGS: 146 09:53:56 -240.381765 0.000000 BFGS: 147 09:53:56 -240.381765 0.000000 BFGS: 148 09:53:57 -240.381765 0.000000 BFGS: 149 09:53:57 -240.381765 0.000000 BFGS: 150 09:53:57 -240.381765 0.000000 BFGS: 151 09:53:57 -240.381765 0.000000 BFGS: 152 09:53:58 -240.381765 0.000000 BFGS: 153 09:53:58 -240.381765 0.000000 BFGS: 154 09:53:58 -240.381765 0.000000 BFGS: 155 09:53:58 -240.381765 0.000000 BFGS: 156 09:53:58 -240.381765 0.000000 Minimization converged after 156 steps. Maximum force component: 8.208530598297072e-09 eV/Angstrom Maximum stress component: 1.9737044216204233e-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 = [[2.45533091e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.16078687e-01 3.16078687e-01 9.66964200e-04] [1.83921313e-01 6.83921313e-01 9.66964200e-04] [3.16078687e-01 1.83921313e-01 9.99033036e-01] [6.83921313e-01 8.16078687e-01 9.99033036e-01] [6.02099384e-01 1.02099384e-01 7.50000000e-01] [3.97900616e-01 8.97900616e-01 7.50000000e-01] [1.02099384e-01 3.97900616e-01 2.50000000e-01] [8.97900616e-01 6.02099384e-01 2.50000000e-01] [1.83921313e-01 6.83921313e-01 4.99033035e-01] [8.16078687e-01 3.16078687e-01 4.99033035e-01] [6.83921313e-01 8.16078687e-01 5.00966965e-01] [3.16078687e-01 1.83921313e-01 5.00966965e-01] [3.56531082e-02 1.31527008e-01 2.50000000e-01] [9.64346892e-01 8.68472992e-01 2.50000000e-01] [1.31527008e-01 9.64346892e-01 7.50000000e-01] [8.68472992e-01 3.56531082e-02 7.50000000e-01] [4.64346892e-01 6.31527008e-01 7.50000000e-01] [5.35653108e-01 3.68472992e-01 7.50000000e-01] [3.68472992e-01 4.64346892e-01 2.50000000e-01] [6.31527008e-01 5.35653108e-01 2.50000000e-01] [7.61730779e-01 6.47172459e-02 2.50000000e-01] [2.38269221e-01 9.35282754e-01 2.50000000e-01] [6.47172459e-02 2.38269221e-01 7.50000000e-01] [9.35282754e-01 7.61730779e-01 7.50000000e-01] [7.38269221e-01 5.64717246e-01 7.50000000e-01] [2.61730779e-01 4.35282754e-01 7.50000000e-01] [4.35282754e-01 7.38269221e-01 2.50000000e-01] [5.64717246e-01 2.61730779e-01 2.50000000e-01]] cellpar = Cell([[10.151070213165289, -7.850897870547772e-36, -1.4703676519561241e-40], [2.2611592801750773e-36, 10.15107021316523, 1.7190164788373425e-21], [-5.2337198859074215e-39, 8.731049807394623e-22, 5.3128926679606785]]) forces = [[ 5.21705590e-48 -5.57521043e-31 -5.29597660e-09] [-5.21705590e-48 8.70325044e-31 5.29597660e-09] [ 5.94174725e-09 5.94174725e-09 5.61252006e-09] [-5.94174725e-09 -5.94174725e-09 5.61252006e-09] [ 5.94174725e-09 -5.94174725e-09 -5.61252006e-09] [-5.94174725e-09 5.94174725e-09 -5.61252006e-09] [ 1.71397291e-09 1.71397291e-09 5.12409591e-09] [-1.71397291e-09 -1.71397291e-09 5.12409591e-09] [ 1.71397291e-09 -1.71397291e-09 -5.12409591e-09] [-1.71397291e-09 1.71397291e-09 -5.12409591e-09] [ 1.39863505e-09 1.39863505e-09 8.20853060e-09] [-1.39863505e-09 -1.39863505e-09 8.20853060e-09] [ 1.39863505e-09 -1.39863505e-09 -8.20853060e-09] [-1.39863505e-09 1.39863505e-09 -8.20853060e-09] [ 3.29713848e-09 -1.06713258e-09 4.09144630e-10] [-3.29713848e-09 1.06713258e-09 4.09144630e-10] [-1.06713258e-09 -3.29713848e-09 -4.09144630e-10] [ 1.06713258e-09 3.29713848e-09 -4.09144630e-10] [-3.29713848e-09 -1.06713258e-09 -4.09144630e-10] [ 3.29713848e-09 1.06713258e-09 -4.09144630e-10] [ 1.06713258e-09 -3.29713848e-09 4.09144630e-10] [-1.06713258e-09 3.29713848e-09 4.09144630e-10] [ 1.32397184e-09 2.87083791e-09 -2.39492914e-09] [-1.32397184e-09 -2.87083791e-09 -2.39492914e-09] [ 2.87083791e-09 -1.32397184e-09 2.39492914e-09] [-2.87083791e-09 1.32397184e-09 2.39492914e-09] [-1.32397184e-09 2.87083791e-09 2.39492914e-09] [ 1.32397184e-09 -2.87083791e-09 2.39492914e-09] [-2.87083791e-09 -1.32397184e-09 -2.39492914e-09] [ 2.87083791e-09 1.32397184e-09 -2.39492914e-09]] stress = [ 1.56376954e-11 1.56376954e-11 1.97370442e-11 2.21563981e-30 1.00786769e-50 -2.73000645e-64] energy per atom = -8.012725510503216 =============================================== 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.