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_CuTa__MO_950828638160_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 17:56:19 -238.760782 0.842263 BFGS: 1 17:56:20 -238.806195 0.828808 BFGS: 2 17:56:20 -238.955305 0.768577 BFGS: 3 17:56:21 -239.059058 0.703645 BFGS: 4 17:56:22 -239.131908 0.634781 BFGS: 5 17:56:22 -239.185935 0.562638 BFGS: 6 17:56:23 -239.230172 0.487666 BFGS: 7 17:56:24 -239.270189 0.410121 BFGS: 8 17:56:24 -239.308540 0.330035 BFGS: 9 17:56:24 -239.345636 0.283493 BFGS: 10 17:56:24 -239.380226 0.221876 BFGS: 11 17:56:24 -239.408745 0.149887 BFGS: 12 17:56:24 -239.419680 0.160841 BFGS: 13 17:56:24 -239.424105 0.139632 BFGS: 14 17:56:24 -239.426543 0.113997 BFGS: 15 17:56:25 -239.428215 0.099735 BFGS: 16 17:56:25 -239.430486 0.091623 BFGS: 17 17:56:25 -239.432296 0.097101 BFGS: 18 17:56:25 -239.433620 0.108254 BFGS: 19 17:56:26 -239.434831 0.116162 BFGS: 20 17:56:26 -239.436420 0.115667 BFGS: 21 17:56:27 -239.438222 0.099448 BFGS: 22 17:56:27 -239.439734 0.071088 BFGS: 23 17:56:27 -239.440804 0.044704 BFGS: 24 17:56:27 -239.441759 0.036006 BFGS: 25 17:56:27 -239.442683 0.026813 BFGS: 26 17:56:28 -239.443275 0.025478 BFGS: 27 17:56:28 -239.443523 0.021807 BFGS: 28 17:56:28 -239.443657 0.017176 BFGS: 29 17:56:28 -239.443800 0.017348 BFGS: 30 17:56:28 -239.443936 0.013151 BFGS: 31 17:56:28 -239.444034 0.014571 BFGS: 32 17:56:28 -239.444106 0.013948 BFGS: 33 17:56:28 -239.444174 0.009291 BFGS: 34 17:56:28 -239.444228 0.004077 BFGS: 35 17:56:28 -239.444250 0.004001 BFGS: 36 17:56:28 -239.444255 0.002830 BFGS: 37 17:56:28 -239.444257 0.002670 BFGS: 38 17:56:28 -239.444260 0.002313 BFGS: 39 17:56:29 -239.444261 0.001846 BFGS: 40 17:56:29 -239.444262 0.001508 BFGS: 41 17:56:29 -239.444263 0.001324 BFGS: 42 17:56:29 -239.444263 0.001096 BFGS: 43 17:56:29 -239.444264 0.000749 BFGS: 44 17:56:29 -239.444265 0.000789 BFGS: 45 17:56:29 -239.444265 0.000821 BFGS: 46 17:56:29 -239.444265 0.000660 BFGS: 47 17:56:29 -239.444265 0.000456 BFGS: 48 17:56:29 -239.444265 0.000490 BFGS: 49 17:56:30 -239.444265 0.000536 BFGS: 50 17:56:30 -239.444266 0.000419 BFGS: 51 17:56:30 -239.444266 0.000264 BFGS: 52 17:56:30 -239.444266 0.000272 BFGS: 53 17:56:30 -239.444266 0.000327 BFGS: 54 17:56:30 -239.444266 0.000262 BFGS: 55 17:56:30 -239.444266 0.000146 BFGS: 56 17:56:30 -239.444266 0.000093 BFGS: 57 17:56:30 -239.444266 0.000126 BFGS: 58 17:56:30 -239.444266 0.000115 BFGS: 59 17:56:30 -239.444266 0.000065 BFGS: 60 17:56:30 -239.444266 0.000015 BFGS: 61 17:56:30 -239.444266 0.000005 BFGS: 62 17:56:30 -239.444266 0.000003 BFGS: 63 17:56:30 -239.444266 0.000003 BFGS: 64 17:56:30 -239.444266 0.000002 BFGS: 65 17:56:30 -239.444266 0.000002 BFGS: 66 17:56:31 -239.444266 0.000001 BFGS: 67 17:56:31 -239.444266 0.000001 BFGS: 68 17:56:31 -239.444266 0.000001 BFGS: 69 17:56:31 -239.444266 0.000001 BFGS: 70 17:56:31 -239.444266 0.000001 BFGS: 71 17:56:31 -239.444266 0.000001 BFGS: 72 17:56:32 -239.444266 0.000001 BFGS: 73 17:56:32 -239.444266 0.000001 BFGS: 74 17:56:32 -239.444266 0.000001 BFGS: 75 17:56:32 -239.444266 0.000001 BFGS: 76 17:56:32 -239.444266 0.000001 BFGS: 77 17:56:32 -239.444266 0.000000 BFGS: 78 17:56:32 -239.444266 0.000000 BFGS: 79 17:56:33 -239.444266 0.000000 BFGS: 80 17:56:33 -239.444266 0.000000 BFGS: 81 17:56:33 -239.444266 0.000000 BFGS: 82 17:56:33 -239.444266 0.000000 BFGS: 83 17:56:33 -239.444266 0.000000 BFGS: 84 17:56:33 -239.444266 0.000000 BFGS: 85 17:56:33 -239.444266 0.000000 BFGS: 86 17:56:33 -239.444266 0.000000 BFGS: 87 17:56:33 -239.444266 0.000000 BFGS: 88 17:56:33 -239.444266 0.000000 BFGS: 89 17:56:33 -239.444266 0.000000 BFGS: 90 17:56:33 -239.444266 0.000000 BFGS: 91 17:56:34 -239.444266 0.000000 BFGS: 92 17:56:34 -239.444266 0.000000 BFGS: 93 17:56:34 -239.444266 0.000000 BFGS: 94 17:56:34 -239.444266 0.000000 BFGS: 95 17:56:34 -239.444266 0.000000 BFGS: 96 17:56:34 -239.444266 0.000000 BFGS: 97 17:56:34 -239.444266 0.000000 BFGS: 98 17:56:34 -239.444266 0.000000 BFGS: 99 17:56:34 -239.444266 0.000000 BFGS: 100 17:56:34 -239.444266 0.000000 BFGS: 101 17:56:34 -239.444266 0.000000 BFGS: 102 17:56:34 -239.444266 0.000000 BFGS: 103 17:56:34 -239.444266 0.000000 BFGS: 104 17:56:34 -239.444266 0.000000 BFGS: 105 17:56:35 -239.444266 0.000000 BFGS: 106 17:56:35 -239.444266 0.000000 BFGS: 107 17:56:35 -239.444266 0.000000 BFGS: 108 17:56:35 -239.444266 0.000000 BFGS: 109 17:56:35 -239.444266 0.000000 BFGS: 110 17:56:35 -239.444266 0.000000 BFGS: 111 17:56:36 -239.444266 0.000000 BFGS: 112 17:56:36 -239.444266 0.000000 BFGS: 113 17:56:36 -239.444266 0.000000 BFGS: 114 17:56:36 -239.444266 0.000000 BFGS: 115 17:56:36 -239.444266 0.000000 BFGS: 116 17:56:36 -239.444266 0.000000 BFGS: 117 17:56:36 -239.444266 0.000000 BFGS: 118 17:56:36 -239.444266 0.000000 BFGS: 119 17:56:37 -239.444266 0.000000 BFGS: 120 17:56:37 -239.444266 0.000000 BFGS: 121 17:56:37 -239.444266 0.000000 BFGS: 122 17:56:37 -239.444266 0.000000 BFGS: 123 17:56:37 -239.444266 0.000000 BFGS: 124 17:56:37 -239.444266 0.000000 BFGS: 125 17:56:37 -239.444266 0.000000 BFGS: 126 17:56:37 -239.444266 0.000000 BFGS: 127 17:56:38 -239.444266 0.000000 BFGS: 128 17:56:38 -239.444266 0.000000 BFGS: 129 17:56:38 -239.444266 0.000000 BFGS: 130 17:56:38 -239.444266 0.000000 BFGS: 131 17:56:38 -239.444266 0.000000 BFGS: 132 17:56:38 -239.444266 0.000000 BFGS: 133 17:56:38 -239.444266 0.000000 BFGS: 134 17:56:38 -239.444266 0.000000 BFGS: 135 17:56:38 -239.444266 0.000000 BFGS: 136 17:56:38 -239.444266 0.000000 BFGS: 137 17:56:39 -239.444266 0.000000 BFGS: 138 17:56:39 -239.444266 0.000000 BFGS: 139 17:56:39 -239.444266 0.000000 BFGS: 140 17:56:39 -239.444266 0.000000 BFGS: 141 17:56:39 -239.444266 0.000000 BFGS: 142 17:56:39 -239.444266 0.000000 BFGS: 143 17:56:39 -239.444266 0.000000 BFGS: 144 17:56:39 -239.444266 0.000000 BFGS: 145 17:56:39 -239.444266 0.000000 BFGS: 146 17:56:40 -239.444266 0.000000 BFGS: 147 17:56:40 -239.444266 0.000000 BFGS: 148 17:56:40 -239.444266 0.000000 BFGS: 149 17:56:40 -239.444266 0.000000 BFGS: 150 17:56:40 -239.444266 0.000000 BFGS: 151 17:56:41 -239.444266 0.000000 BFGS: 152 17:56:41 -239.444266 0.000000 BFGS: 153 17:56:41 -239.444266 0.000000 BFGS: 154 17:56:41 -239.444266 0.000000 BFGS: 155 17:56:41 -239.444266 0.000000 Minimization converged after 155 steps. Maximum force component: 6.892681691636038e-09 eV/Angstrom Maximum stress component: 4.200865786105565e-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 = [[6.45750210e-33 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([[10.147194363846348, 6.342825586320861e-36, -3.19160850315593e-39], [-1.6065328930620822e-35, 10.14719436384635, -1.6624623745517202e-18], [-9.712698189874157e-38, -8.516133030005892e-19, 5.356213509338583]]) forces = [[ 2.00118123e-30 -1.09590467e-27 6.89268169e-09] [ 1.00059062e-30 1.09590467e-27 -6.89268169e-09] [-1.32009657e-09 -1.32009657e-09 8.53003496e-10] [ 1.32009657e-09 1.32009657e-09 8.53003496e-10] [-1.32009657e-09 1.32009657e-09 -8.53003496e-10] [ 1.32009657e-09 -1.32009657e-09 -8.53003496e-10] [-2.78613953e-09 -2.78613953e-09 4.90526206e-09] [ 2.78613953e-09 2.78613953e-09 4.90526206e-09] [-2.78613953e-09 2.78613953e-09 -4.90526206e-09] [ 2.78613953e-09 -2.78613953e-09 -4.90526206e-09] [ 5.86966395e-09 5.86966395e-09 -4.94257857e-09] [-5.86966395e-09 -5.86966395e-09 -4.94257857e-09] [ 5.86966395e-09 -5.86966395e-09 4.94257857e-09] [-5.86966395e-09 5.86966395e-09 4.94257857e-09] [-4.34283411e-09 2.75887122e-10 -2.09790717e-10] [ 4.34283411e-09 -2.75887122e-10 -2.09790717e-10] [ 2.75887122e-10 4.34283411e-09 2.09790717e-10] [-2.75887122e-10 -4.34283411e-09 2.09790717e-10] [ 4.34283411e-09 2.75887122e-10 2.09790717e-10] [-4.34283411e-09 -2.75887122e-10 2.09790717e-10] [-2.75887122e-10 4.34283411e-09 -2.09790717e-10] [ 2.75887122e-10 -4.34283411e-09 -2.09790717e-10] [-1.01658977e-09 -4.58173462e-09 1.91240431e-10] [ 1.01658977e-09 4.58173462e-09 1.91240431e-10] [-4.58173462e-09 1.01658977e-09 -1.91240431e-10] [ 4.58173462e-09 -1.01658977e-09 -1.91240431e-10] [ 1.01658977e-09 -4.58173462e-09 -1.91240431e-10] [-1.01658977e-09 4.58173462e-09 -1.91240431e-10] [ 4.58173462e-09 1.01658977e-09 1.91240431e-10] [-4.58173462e-09 -1.01658977e-09 1.91240431e-10]] stress = [-4.20086579e-11 -4.20086579e-11 -3.76314574e-11 -1.21897335e-28 -5.71631941e-49 1.51221500e-63] energy per atom = -7.981475521092421 =============================================== 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.