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 16:54:10 -239.358143 1.039838 BFGS: 1 16:54:10 -239.425915 1.016799 BFGS: 2 16:54:10 -239.620108 0.945868 BFGS: 3 16:54:10 -239.776067 0.879151 BFGS: 4 16:54:10 -239.903409 0.807255 BFGS: 5 16:54:10 -240.008740 0.725456 BFGS: 6 16:54:10 -240.096288 0.631725 BFGS: 7 16:54:10 -240.168481 0.525113 BFGS: 8 16:54:10 -240.227125 0.433018 BFGS: 9 16:54:10 -240.274436 0.412827 BFGS: 10 16:54:10 -240.312319 0.346335 BFGS: 11 16:54:10 -240.340990 0.218017 BFGS: 12 16:54:10 -240.354346 0.144662 BFGS: 13 16:54:10 -240.365095 0.116932 BFGS: 14 16:54:10 -240.369090 0.073910 BFGS: 15 16:54:10 -240.371172 0.073520 BFGS: 16 16:54:10 -240.373581 0.075696 BFGS: 17 16:54:10 -240.375536 0.059038 BFGS: 18 16:54:10 -240.376515 0.065148 BFGS: 19 16:54:10 -240.376997 0.079433 BFGS: 20 16:54:10 -240.377512 0.087847 BFGS: 21 16:54:10 -240.378246 0.087616 BFGS: 22 16:54:10 -240.379005 0.073271 BFGS: 23 16:54:10 -240.379588 0.051147 BFGS: 24 16:54:10 -240.380051 0.030803 BFGS: 25 16:54:10 -240.380551 0.024975 BFGS: 26 16:54:10 -240.381025 0.019592 BFGS: 27 16:54:10 -240.381302 0.017369 BFGS: 28 16:54:10 -240.381424 0.014202 BFGS: 29 16:54:10 -240.381512 0.013858 BFGS: 30 16:54:10 -240.381610 0.013106 BFGS: 31 16:54:10 -240.381685 0.011944 BFGS: 32 16:54:10 -240.381722 0.011970 BFGS: 33 16:54:10 -240.381738 0.008109 BFGS: 34 16:54:10 -240.381751 0.003836 BFGS: 35 16:54:10 -240.381759 0.002514 BFGS: 36 16:54:10 -240.381761 0.001675 BFGS: 37 16:54:10 -240.381762 0.001349 BFGS: 38 16:54:10 -240.381763 0.001046 BFGS: 39 16:54:10 -240.381764 0.000896 BFGS: 40 16:54:10 -240.381764 0.000861 BFGS: 41 16:54:10 -240.381765 0.000789 BFGS: 42 16:54:10 -240.381765 0.000659 BFGS: 43 16:54:10 -240.381765 0.000436 BFGS: 44 16:54:10 -240.381765 0.000409 BFGS: 45 16:54:10 -240.381765 0.000257 BFGS: 46 16:54:10 -240.381765 0.000140 BFGS: 47 16:54:10 -240.381765 0.000109 BFGS: 48 16:54:10 -240.381765 0.000123 BFGS: 49 16:54:10 -240.381765 0.000094 BFGS: 50 16:54:10 -240.381765 0.000063 BFGS: 51 16:54:10 -240.381765 0.000061 BFGS: 52 16:54:10 -240.381765 0.000060 BFGS: 53 16:54:10 -240.381765 0.000062 BFGS: 54 16:54:10 -240.381765 0.000056 BFGS: 55 16:54:10 -240.381765 0.000047 BFGS: 56 16:54:10 -240.381765 0.000030 BFGS: 57 16:54:10 -240.381765 0.000023 BFGS: 58 16:54:10 -240.381765 0.000013 BFGS: 59 16:54:10 -240.381765 0.000004 BFGS: 60 16:54:11 -240.381765 0.000001 BFGS: 61 16:54:11 -240.381765 0.000001 BFGS: 62 16:54:11 -240.381765 0.000001 BFGS: 63 16:54:11 -240.381765 0.000001 BFGS: 64 16:54:11 -240.381765 0.000001 BFGS: 65 16:54:11 -240.381765 0.000001 BFGS: 66 16:54:11 -240.381765 0.000000 BFGS: 67 16:54:11 -240.381765 0.000000 BFGS: 68 16:54:11 -240.381765 0.000000 BFGS: 69 16:54:11 -240.381765 0.000000 BFGS: 70 16:54:11 -240.381765 0.000000 BFGS: 71 16:54:11 -240.381765 0.000000 BFGS: 72 16:54:11 -240.381765 0.000000 BFGS: 73 16:54:11 -240.381765 0.000000 BFGS: 74 16:54:11 -240.381765 0.000000 BFGS: 75 16:54:11 -240.381765 0.000000 BFGS: 76 16:54:11 -240.381765 0.000000 BFGS: 77 16:54:11 -240.381765 0.000000 BFGS: 78 16:54:11 -240.381765 0.000000 BFGS: 79 16:54:11 -240.381765 0.000000 BFGS: 80 16:54:11 -240.381765 0.000000 BFGS: 81 16:54:11 -240.381765 0.000000 BFGS: 82 16:54:11 -240.381765 0.000000 BFGS: 83 16:54:11 -240.381765 0.000000 BFGS: 84 16:54:11 -240.381765 0.000000 BFGS: 85 16:54:11 -240.381765 0.000000 BFGS: 86 16:54:11 -240.381765 0.000000 BFGS: 87 16:54:11 -240.381765 0.000000 BFGS: 88 16:54:11 -240.381765 0.000000 BFGS: 89 16:54:11 -240.381765 0.000000 BFGS: 90 16:54:11 -240.381765 0.000000 BFGS: 91 16:54:11 -240.381765 0.000000 BFGS: 92 16:54:11 -240.381765 0.000000 BFGS: 93 16:54:11 -240.381765 0.000000 BFGS: 94 16:54:11 -240.381765 0.000000 BFGS: 95 16:54:11 -240.381765 0.000000 BFGS: 96 16:54:11 -240.381765 0.000000 BFGS: 97 16:54:11 -240.381765 0.000000 BFGS: 98 16:54:11 -240.381765 0.000000 BFGS: 99 16:54:11 -240.381765 0.000000 BFGS: 100 16:54:11 -240.381765 0.000000 BFGS: 101 16:54:11 -240.381765 0.000000 BFGS: 102 16:54:11 -240.381765 0.000000 BFGS: 103 16:54:11 -240.381765 0.000000 BFGS: 104 16:54:11 -240.381765 0.000000 BFGS: 105 16:54:11 -240.381765 0.000000 BFGS: 106 16:54:11 -240.381765 0.000000 BFGS: 107 16:54:11 -240.381765 0.000000 BFGS: 108 16:54:11 -240.381765 0.000000 BFGS: 109 16:54:11 -240.381765 0.000000 BFGS: 110 16:54:11 -240.381765 0.000000 BFGS: 111 16:54:11 -240.381765 0.000000 BFGS: 112 16:54:11 -240.381765 0.000000 BFGS: 113 16:54:11 -240.381765 0.000000 BFGS: 114 16:54:11 -240.381765 0.000000 BFGS: 115 16:54:11 -240.381765 0.000000 BFGS: 116 16:54:11 -240.381765 0.000000 BFGS: 117 16:54:11 -240.381765 0.000000 BFGS: 118 16:54:11 -240.381765 0.000000 BFGS: 119 16:54:11 -240.381765 0.000000 BFGS: 120 16:54:11 -240.381765 0.000000 BFGS: 121 16:54:11 -240.381765 0.000000 BFGS: 122 16:54:11 -240.381765 0.000000 BFGS: 123 16:54:11 -240.381765 0.000000 BFGS: 124 16:54:11 -240.381765 0.000000 BFGS: 125 16:54:11 -240.381765 0.000000 BFGS: 126 16:54:11 -240.381765 0.000000 BFGS: 127 16:54:11 -240.381765 0.000000 BFGS: 128 16:54:11 -240.381765 0.000000 BFGS: 129 16:54:11 -240.381765 0.000000 BFGS: 130 16:54:11 -240.381765 0.000000 BFGS: 131 16:54:11 -240.381765 0.000000 BFGS: 132 16:54:11 -240.381765 0.000000 BFGS: 133 16:54:11 -240.381765 0.000000 BFGS: 134 16:54:11 -240.381765 0.000000 BFGS: 135 16:54:11 -240.381765 0.000000 BFGS: 136 16:54:11 -240.381765 0.000000 BFGS: 137 16:54:11 -240.381765 0.000000 BFGS: 138 16:54:11 -240.381765 0.000000 BFGS: 139 16:54:11 -240.381765 0.000000 BFGS: 140 16:54:11 -240.381765 0.000000 BFGS: 141 16:54:11 -240.381765 0.000000 BFGS: 142 16:54:11 -240.381765 0.000000 BFGS: 143 16:54:11 -240.381765 0.000000 BFGS: 144 16:54:11 -240.381765 0.000000 BFGS: 145 16:54:11 -240.381765 0.000000 BFGS: 146 16:54:11 -240.381765 0.000000 BFGS: 147 16:54:11 -240.381765 0.000000 BFGS: 148 16:54:11 -240.381765 0.000000 BFGS: 149 16:54:11 -240.381765 0.000000 BFGS: 150 16:54:11 -240.381765 0.000000 BFGS: 151 16:54:11 -240.381765 0.000000 BFGS: 152 16:54:11 -240.381765 0.000000 BFGS: 153 16:54:11 -240.381765 0.000000 BFGS: 154 16:54:11 -240.381765 0.000000 BFGS: 155 16:54:11 -240.381765 0.000000 BFGS: 156 16:54:11 -240.381765 0.000000 Minimization converged after 156 steps. Maximum force component: 8.208527517428177e-09 eV/Angstrom Maximum stress component: 1.9735118482506662e-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] [8.16078687e-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([[10.151070213165287, -1.0660444449510902e-36, 1.0462031415063927e-38], [4.177703606317949e-36, 10.151070213165221, -2.7269993827901416e-18], [5.666021950815471e-37, -1.4109072125415555e-18, 5.312892667960677]]) forces = [[-5.64799705e-46 1.40641880e-27 -5.29599115e-09] [ 5.64799705e-46 -1.40641880e-27 5.29599115e-09] [ 5.94174773e-09 5.94174773e-09 5.61254546e-09] [-5.94174773e-09 -5.94174773e-09 5.61254546e-09] [ 5.94174773e-09 -5.94174773e-09 -5.61254546e-09] [-5.94174773e-09 5.94174773e-09 -5.61254546e-09] [ 1.71398448e-09 1.71398448e-09 5.12409545e-09] [-1.71398448e-09 -1.71398448e-09 5.12409545e-09] [ 1.71398448e-09 -1.71398448e-09 -5.12409545e-09] [-1.71398448e-09 1.71398448e-09 -5.12409545e-09] [ 1.39863937e-09 1.39863937e-09 8.20852752e-09] [-1.39863937e-09 -1.39863937e-09 8.20852752e-09] [ 1.39863937e-09 -1.39863937e-09 -8.20852752e-09] [-1.39863937e-09 1.39863937e-09 -8.20852752e-09] [ 3.29715651e-09 -1.06711443e-09 4.09161748e-10] [-3.29715651e-09 1.06711443e-09 4.09161748e-10] [-1.06711443e-09 -3.29715651e-09 -4.09161748e-10] [ 1.06711443e-09 3.29715651e-09 -4.09161748e-10] [-3.29715651e-09 -1.06711443e-09 -4.09161748e-10] [ 3.29715651e-09 1.06711443e-09 -4.09161748e-10] [ 1.06711443e-09 -3.29715651e-09 4.09161748e-10] [-1.06711443e-09 3.29715651e-09 4.09161748e-10] [ 1.32396198e-09 2.87084636e-09 -2.39491748e-09] [-1.32396198e-09 -2.87084636e-09 -2.39491748e-09] [ 2.87084636e-09 -1.32396198e-09 2.39491748e-09] [-2.87084636e-09 1.32396198e-09 2.39491748e-09] [-1.32396198e-09 2.87084636e-09 2.39491748e-09] [ 1.32396198e-09 -2.87084636e-09 2.39491748e-09] [-2.87084636e-09 -1.32396198e-09 -2.39491748e-09] [ 2.87084636e-09 1.32396198e-09 -2.39491748e-09]] stress = [ 1.56358970e-11 1.56358970e-11 1.97351185e-11 -3.50854785e-28 -1.09098142e-48 -2.78105518e-64] energy per atom = -8.012725510503222 =============================================== 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.