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 17:42:15 -239.358143 1.0398 BFGS: 1 17:42:15 -239.425915 1.0168 BFGS: 2 17:42:15 -239.620108 0.9459 BFGS: 3 17:42:15 -239.776067 0.8792 BFGS: 4 17:42:15 -239.903409 0.8073 BFGS: 5 17:42:15 -240.008740 0.7255 BFGS: 6 17:42:15 -240.096288 0.6317 BFGS: 7 17:42:15 -240.168481 0.5251 BFGS: 8 17:42:15 -240.227125 0.4330 BFGS: 9 17:42:15 -240.274436 0.4128 BFGS: 10 17:42:15 -240.312319 0.3463 BFGS: 11 17:42:15 -240.340990 0.2180 BFGS: 12 17:42:15 -240.354346 0.1447 BFGS: 13 17:42:15 -240.365095 0.1169 BFGS: 14 17:42:15 -240.369090 0.0739 BFGS: 15 17:42:15 -240.371172 0.0735 BFGS: 16 17:42:15 -240.373581 0.0757 BFGS: 17 17:42:15 -240.375536 0.0590 BFGS: 18 17:42:15 -240.376515 0.0651 BFGS: 19 17:42:15 -240.376997 0.0794 BFGS: 20 17:42:15 -240.377512 0.0878 BFGS: 21 17:42:15 -240.378246 0.0876 BFGS: 22 17:42:15 -240.379005 0.0733 BFGS: 23 17:42:15 -240.379588 0.0511 BFGS: 24 17:42:15 -240.380051 0.0308 BFGS: 25 17:42:15 -240.380551 0.0250 BFGS: 26 17:42:15 -240.381025 0.0196 BFGS: 27 17:42:15 -240.381302 0.0174 BFGS: 28 17:42:15 -240.381424 0.0142 BFGS: 29 17:42:15 -240.381512 0.0139 BFGS: 30 17:42:15 -240.381610 0.0131 BFGS: 31 17:42:15 -240.381685 0.0119 BFGS: 32 17:42:15 -240.381722 0.0120 BFGS: 33 17:42:15 -240.381738 0.0081 BFGS: 34 17:42:15 -240.381751 0.0038 BFGS: 35 17:42:15 -240.381759 0.0025 BFGS: 36 17:42:15 -240.381761 0.0017 BFGS: 37 17:42:16 -240.381762 0.0013 BFGS: 38 17:42:16 -240.381763 0.0010 BFGS: 39 17:42:16 -240.381764 0.0009 BFGS: 40 17:42:16 -240.381764 0.0009 BFGS: 41 17:42:16 -240.381765 0.0008 BFGS: 42 17:42:16 -240.381765 0.0007 BFGS: 43 17:42:16 -240.381765 0.0004 BFGS: 44 17:42:16 -240.381765 0.0004 BFGS: 45 17:42:16 -240.381765 0.0003 BFGS: 46 17:42:16 -240.381765 0.0001 BFGS: 47 17:42:16 -240.381765 0.0001 BFGS: 48 17:42:16 -240.381765 0.0001 BFGS: 49 17:42:16 -240.381765 0.0001 BFGS: 50 17:42:16 -240.381765 0.0001 BFGS: 51 17:42:16 -240.381765 0.0001 BFGS: 52 17:42:16 -240.381765 0.0001 BFGS: 53 17:42:16 -240.381765 0.0001 BFGS: 54 17:42:16 -240.381765 0.0001 BFGS: 55 17:42:16 -240.381765 0.0000 BFGS: 56 17:42:16 -240.381765 0.0000 BFGS: 57 17:42:16 -240.381765 0.0000 BFGS: 58 17:42:16 -240.381765 0.0000 BFGS: 59 17:42:16 -240.381765 0.0000 BFGS: 60 17:42:16 -240.381765 0.0000 BFGS: 61 17:42:16 -240.381765 0.0000 BFGS: 62 17:42:16 -240.381765 0.0000 BFGS: 63 17:42:16 -240.381765 0.0000 BFGS: 64 17:42:16 -240.381765 0.0000 BFGS: 65 17:42:16 -240.381765 0.0000 BFGS: 66 17:42:16 -240.381765 0.0000 BFGS: 67 17:42:16 -240.381765 0.0000 BFGS: 68 17:42:16 -240.381765 0.0000 BFGS: 69 17:42:16 -240.381765 0.0000 BFGS: 70 17:42:16 -240.381765 0.0000 BFGS: 71 17:42:16 -240.381765 0.0000 BFGS: 72 17:42:16 -240.381765 0.0000 BFGS: 73 17:42:16 -240.381765 0.0000 BFGS: 74 17:42:16 -240.381765 0.0000 BFGS: 75 17:42:16 -240.381765 0.0000 BFGS: 76 17:42:16 -240.381765 0.0000 BFGS: 77 17:42:16 -240.381765 0.0000 BFGS: 78 17:42:16 -240.381765 0.0000 BFGS: 79 17:42:16 -240.381765 0.0000 BFGS: 80 17:42:16 -240.381765 0.0000 BFGS: 81 17:42:16 -240.381765 0.0000 BFGS: 82 17:42:16 -240.381765 0.0000 BFGS: 83 17:42:16 -240.381765 0.0000 BFGS: 84 17:42:16 -240.381765 0.0000 BFGS: 85 17:42:16 -240.381765 0.0000 BFGS: 86 17:42:16 -240.381765 0.0000 BFGS: 87 17:42:16 -240.381765 0.0000 BFGS: 88 17:42:16 -240.381765 0.0000 BFGS: 89 17:42:16 -240.381765 0.0000 BFGS: 90 17:42:16 -240.381765 0.0000 BFGS: 91 17:42:16 -240.381765 0.0000 BFGS: 92 17:42:16 -240.381765 0.0000 BFGS: 93 17:42:16 -240.381765 0.0000 BFGS: 94 17:42:16 -240.381765 0.0000 BFGS: 95 17:42:16 -240.381765 0.0000 BFGS: 96 17:42:16 -240.381765 0.0000 BFGS: 97 17:42:16 -240.381765 0.0000 BFGS: 98 17:42:16 -240.381765 0.0000 BFGS: 99 17:42:16 -240.381765 0.0000 BFGS: 100 17:42:17 -240.381765 0.0000 BFGS: 101 17:42:17 -240.381765 0.0000 BFGS: 102 17:42:17 -240.381765 0.0000 BFGS: 103 17:42:17 -240.381765 0.0000 BFGS: 104 17:42:17 -240.381765 0.0000 BFGS: 105 17:42:17 -240.381765 0.0000 BFGS: 106 17:42:17 -240.381765 0.0000 BFGS: 107 17:42:17 -240.381765 0.0000 BFGS: 108 17:42:17 -240.381765 0.0000 BFGS: 109 17:42:17 -240.381765 0.0000 BFGS: 110 17:42:17 -240.381765 0.0000 BFGS: 111 17:42:17 -240.381765 0.0000 BFGS: 112 17:42:17 -240.381765 0.0000 BFGS: 113 17:42:17 -240.381765 0.0000 BFGS: 114 17:42:17 -240.381765 0.0000 BFGS: 115 17:42:17 -240.381765 0.0000 BFGS: 116 17:42:17 -240.381765 0.0000 BFGS: 117 17:42:17 -240.381765 0.0000 BFGS: 118 17:42:17 -240.381765 0.0000 BFGS: 119 17:42:17 -240.381765 0.0000 BFGS: 120 17:42:17 -240.381765 0.0000 BFGS: 121 17:42:17 -240.381765 0.0000 BFGS: 122 17:42:17 -240.381765 0.0000 BFGS: 123 17:42:17 -240.381765 0.0000 BFGS: 124 17:42:17 -240.381765 0.0000 BFGS: 125 17:42:17 -240.381765 0.0000 BFGS: 126 17:42:17 -240.381765 0.0000 BFGS: 127 17:42:17 -240.381765 0.0000 BFGS: 128 17:42:17 -240.381765 0.0000 BFGS: 129 17:42:17 -240.381765 0.0000 BFGS: 130 17:42:17 -240.381765 0.0000 BFGS: 131 17:42:17 -240.381765 0.0000 BFGS: 132 17:42:17 -240.381765 0.0000 BFGS: 133 17:42:17 -240.381765 0.0000 BFGS: 134 17:42:17 -240.381765 0.0000 BFGS: 135 17:42:17 -240.381765 0.0000 BFGS: 136 17:42:17 -240.381765 0.0000 BFGS: 137 17:42:17 -240.381765 0.0000 BFGS: 138 17:42:17 -240.381765 0.0000 BFGS: 139 17:42:17 -240.381765 0.0000 BFGS: 140 17:42:17 -240.381765 0.0000 BFGS: 141 17:42:17 -240.381765 0.0000 BFGS: 142 17:42:17 -240.381765 0.0000 BFGS: 143 17:42:17 -240.381765 0.0000 BFGS: 144 17:42:17 -240.381765 0.0000 BFGS: 145 17:42:17 -240.381765 0.0000 BFGS: 146 17:42:17 -240.381765 0.0000 BFGS: 147 17:42:17 -240.381765 0.0000 BFGS: 148 17:42:17 -240.381765 0.0000 BFGS: 149 17:42:17 -240.381765 0.0000 BFGS: 150 17:42:17 -240.381765 0.0000 BFGS: 151 17:42:17 -240.381765 0.0000 BFGS: 152 17:42:17 -240.381765 0.0000 BFGS: 153 17:42:17 -240.381765 0.0000 BFGS: 154 17:42:17 -240.381765 0.0000 BFGS: 155 17:42:17 -240.381765 0.0000 BFGS: 156 17:42:17 -240.381765 0.0000 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.