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 15:06:31 -238.760782 0.842263 BFGS: 1 15:06:31 -238.806195 0.828808 BFGS: 2 15:06:31 -238.955305 0.768577 BFGS: 3 15:06:32 -239.059058 0.703645 BFGS: 4 15:06:32 -239.131908 0.634781 BFGS: 5 15:06:32 -239.185935 0.562638 BFGS: 6 15:06:32 -239.230172 0.487666 BFGS: 7 15:06:32 -239.270189 0.410121 BFGS: 8 15:06:33 -239.308540 0.330035 BFGS: 9 15:06:33 -239.345636 0.283493 BFGS: 10 15:06:33 -239.380226 0.221876 BFGS: 11 15:06:33 -239.408745 0.149887 BFGS: 12 15:06:34 -239.419680 0.160841 BFGS: 13 15:06:34 -239.424105 0.139632 BFGS: 14 15:06:34 -239.426543 0.113997 BFGS: 15 15:06:34 -239.428215 0.099735 BFGS: 16 15:06:34 -239.430486 0.091623 BFGS: 17 15:06:34 -239.432296 0.097101 BFGS: 18 15:06:34 -239.433620 0.108254 BFGS: 19 15:06:35 -239.434831 0.116162 BFGS: 20 15:06:35 -239.436420 0.115667 BFGS: 21 15:06:35 -239.438222 0.099448 BFGS: 22 15:06:35 -239.439734 0.071088 BFGS: 23 15:06:35 -239.440804 0.044704 BFGS: 24 15:06:35 -239.441759 0.036006 BFGS: 25 15:06:36 -239.442683 0.026813 BFGS: 26 15:06:36 -239.443275 0.025478 BFGS: 27 15:06:36 -239.443523 0.021807 BFGS: 28 15:06:36 -239.443657 0.017176 BFGS: 29 15:06:36 -239.443800 0.017348 BFGS: 30 15:06:36 -239.443936 0.013151 BFGS: 31 15:06:37 -239.444034 0.014571 BFGS: 32 15:06:37 -239.444106 0.013948 BFGS: 33 15:06:37 -239.444174 0.009291 BFGS: 34 15:06:37 -239.444228 0.004077 BFGS: 35 15:06:37 -239.444250 0.004001 BFGS: 36 15:06:37 -239.444255 0.002830 BFGS: 37 15:06:37 -239.444257 0.002670 BFGS: 38 15:06:37 -239.444260 0.002313 BFGS: 39 15:06:38 -239.444261 0.001846 BFGS: 40 15:06:38 -239.444262 0.001508 BFGS: 41 15:06:38 -239.444263 0.001324 BFGS: 42 15:06:38 -239.444263 0.001096 BFGS: 43 15:06:38 -239.444264 0.000749 BFGS: 44 15:06:38 -239.444265 0.000789 BFGS: 45 15:06:39 -239.444265 0.000821 BFGS: 46 15:06:39 -239.444265 0.000660 BFGS: 47 15:06:39 -239.444265 0.000456 BFGS: 48 15:06:39 -239.444265 0.000490 BFGS: 49 15:06:39 -239.444265 0.000536 BFGS: 50 15:06:39 -239.444266 0.000419 BFGS: 51 15:06:40 -239.444266 0.000264 BFGS: 52 15:06:40 -239.444266 0.000272 BFGS: 53 15:06:40 -239.444266 0.000327 BFGS: 54 15:06:40 -239.444266 0.000262 BFGS: 55 15:06:40 -239.444266 0.000146 BFGS: 56 15:06:40 -239.444266 0.000093 BFGS: 57 15:06:41 -239.444266 0.000126 BFGS: 58 15:06:41 -239.444266 0.000115 BFGS: 59 15:06:41 -239.444266 0.000065 BFGS: 60 15:06:41 -239.444266 0.000015 BFGS: 61 15:06:41 -239.444266 0.000005 BFGS: 62 15:06:42 -239.444266 0.000003 BFGS: 63 15:06:42 -239.444266 0.000003 BFGS: 64 15:06:42 -239.444266 0.000002 BFGS: 65 15:06:42 -239.444266 0.000002 BFGS: 66 15:06:42 -239.444266 0.000001 BFGS: 67 15:06:42 -239.444266 0.000001 BFGS: 68 15:06:43 -239.444266 0.000001 BFGS: 69 15:06:43 -239.444266 0.000001 BFGS: 70 15:06:43 -239.444266 0.000001 BFGS: 71 15:06:43 -239.444266 0.000001 BFGS: 72 15:06:43 -239.444266 0.000001 BFGS: 73 15:06:43 -239.444266 0.000001 BFGS: 74 15:06:43 -239.444266 0.000001 BFGS: 75 15:06:44 -239.444266 0.000001 BFGS: 76 15:06:44 -239.444266 0.000001 BFGS: 77 15:06:44 -239.444266 0.000000 BFGS: 78 15:06:44 -239.444266 0.000000 BFGS: 79 15:06:44 -239.444266 0.000000 BFGS: 80 15:06:44 -239.444266 0.000000 BFGS: 81 15:06:45 -239.444266 0.000000 BFGS: 82 15:06:45 -239.444266 0.000000 BFGS: 83 15:06:45 -239.444266 0.000000 BFGS: 84 15:06:45 -239.444266 0.000000 BFGS: 85 15:06:46 -239.444266 0.000000 BFGS: 86 15:06:46 -239.444266 0.000000 BFGS: 87 15:06:46 -239.444266 0.000000 BFGS: 88 15:06:46 -239.444266 0.000000 BFGS: 89 15:06:47 -239.444266 0.000000 BFGS: 90 15:06:47 -239.444266 0.000000 BFGS: 91 15:06:47 -239.444266 0.000000 BFGS: 92 15:06:47 -239.444266 0.000000 BFGS: 93 15:06:48 -239.444266 0.000000 BFGS: 94 15:06:48 -239.444266 0.000000 BFGS: 95 15:06:48 -239.444266 0.000000 BFGS: 96 15:06:49 -239.444266 0.000000 BFGS: 97 15:06:49 -239.444266 0.000000 BFGS: 98 15:06:49 -239.444266 0.000000 BFGS: 99 15:06:49 -239.444266 0.000000 BFGS: 100 15:06:49 -239.444266 0.000000 BFGS: 101 15:06:50 -239.444266 0.000000 BFGS: 102 15:06:50 -239.444266 0.000000 BFGS: 103 15:06:50 -239.444266 0.000000 BFGS: 104 15:06:50 -239.444266 0.000000 BFGS: 105 15:06:50 -239.444266 0.000000 BFGS: 106 15:06:50 -239.444266 0.000000 BFGS: 107 15:06:50 -239.444266 0.000000 BFGS: 108 15:06:51 -239.444266 0.000000 BFGS: 109 15:06:51 -239.444266 0.000000 BFGS: 110 15:06:51 -239.444266 0.000000 BFGS: 111 15:06:51 -239.444266 0.000000 BFGS: 112 15:06:51 -239.444266 0.000000 BFGS: 113 15:06:51 -239.444266 0.000000 BFGS: 114 15:06:52 -239.444266 0.000000 BFGS: 115 15:06:52 -239.444266 0.000000 BFGS: 116 15:06:52 -239.444266 0.000000 BFGS: 117 15:06:52 -239.444266 0.000000 BFGS: 118 15:06:52 -239.444266 0.000000 BFGS: 119 15:06:52 -239.444266 0.000000 BFGS: 120 15:06:52 -239.444266 0.000000 BFGS: 121 15:06:53 -239.444266 0.000000 BFGS: 122 15:06:53 -239.444266 0.000000 BFGS: 123 15:06:53 -239.444266 0.000000 BFGS: 124 15:06:53 -239.444266 0.000000 BFGS: 125 15:06:53 -239.444266 0.000000 BFGS: 126 15:06:53 -239.444266 0.000000 BFGS: 127 15:06:54 -239.444266 0.000000 BFGS: 128 15:06:54 -239.444266 0.000000 BFGS: 129 15:06:54 -239.444266 0.000000 BFGS: 130 15:06:54 -239.444266 0.000000 BFGS: 131 15:06:54 -239.444266 0.000000 BFGS: 132 15:06:54 -239.444266 0.000000 BFGS: 133 15:06:54 -239.444266 0.000000 BFGS: 134 15:06:55 -239.444266 0.000000 BFGS: 135 15:06:55 -239.444266 0.000000 BFGS: 136 15:06:55 -239.444266 0.000000 BFGS: 137 15:06:55 -239.444266 0.000000 BFGS: 138 15:06:55 -239.444266 0.000000 BFGS: 139 15:06:55 -239.444266 0.000000 BFGS: 140 15:06:55 -239.444266 0.000000 BFGS: 141 15:06:56 -239.444266 0.000000 BFGS: 142 15:06:56 -239.444266 0.000000 BFGS: 143 15:06:56 -239.444266 0.000000 BFGS: 144 15:06:56 -239.444266 0.000000 BFGS: 145 15:06:56 -239.444266 0.000000 BFGS: 146 15:06:56 -239.444266 0.000000 BFGS: 147 15:06:56 -239.444266 0.000000 BFGS: 148 15:06:57 -239.444266 0.000000 BFGS: 149 15:06:57 -239.444266 0.000000 BFGS: 150 15:06:57 -239.444266 0.000000 BFGS: 151 15:06:57 -239.444266 0.000000 BFGS: 152 15:06:57 -239.444266 0.000000 BFGS: 153 15:06:57 -239.444266 0.000000 BFGS: 154 15:06:57 -239.444266 0.000000 BFGS: 155 15:06:58 -239.444266 0.000000 Minimization converged after 155 steps. Maximum force component: 6.892681951860053e-09 eV/Angstrom Maximum stress component: 4.200776831062973e-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 = [[3.35086116e-32 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([[10.147194363846351, -1.0813263594316846e-36, -1.7602336749583436e-39], [1.2855429418807481e-36, 10.14719436384635, 5.1807037400282e-19], [-5.814328015221951e-38, 2.68507735688362e-19, 5.356213509338587]]) forces = [[-7.48220990e-47 3.45531115e-28 6.89268195e-09] [ 7.48220990e-47 -3.45531115e-28 -6.89268195e-09] [-1.32009243e-09 -1.32009243e-09 8.52992947e-10] [ 1.32009243e-09 1.32009243e-09 8.52992947e-10] [-1.32009243e-09 1.32009243e-09 -8.52992947e-10] [ 1.32009243e-09 -1.32009243e-09 -8.52992947e-10] [-2.78613449e-09 -2.78613449e-09 4.90526434e-09] [ 2.78613449e-09 2.78613449e-09 4.90526434e-09] [-2.78613449e-09 2.78613449e-09 -4.90526434e-09] [ 2.78613449e-09 -2.78613449e-09 -4.90526434e-09] [ 5.86965702e-09 5.86965702e-09 -4.94256786e-09] [-5.86965702e-09 -5.86965702e-09 -4.94256786e-09] [ 5.86965702e-09 -5.86965702e-09 4.94256786e-09] [-5.86965702e-09 5.86965702e-09 4.94256786e-09] [-4.34283109e-09 2.75880900e-10 -2.09803878e-10] [ 4.34283109e-09 -2.75880900e-10 -2.09803878e-10] [ 2.75880900e-10 4.34283109e-09 2.09803878e-10] [-2.75880900e-10 -4.34283109e-09 2.09803878e-10] [ 4.34283109e-09 2.75880900e-10 2.09803878e-10] [-4.34283109e-09 -2.75880900e-10 2.09803878e-10] [-2.75880900e-10 4.34283109e-09 -2.09803878e-10] [ 2.75880900e-10 -4.34283109e-09 -2.09803878e-10] [-1.01658833e-09 -4.58173566e-09 1.91230689e-10] [ 1.01658833e-09 4.58173566e-09 1.91230689e-10] [-4.58173566e-09 1.01658833e-09 -1.91230689e-10] [ 4.58173566e-09 -1.01658833e-09 -1.91230689e-10] [ 1.01658833e-09 -4.58173566e-09 -1.91230689e-10] [-1.01658833e-09 4.58173566e-09 -1.91230689e-10] [ 4.58173566e-09 1.01658833e-09 1.91230689e-10] [-4.58173566e-09 -1.01658833e-09 1.91230689e-10]] stress = [-4.20077683e-11 -4.20077683e-11 -3.76301009e-11 -2.15671780e-28 -3.42191387e-49 1.49758593e-64] energy per atom = -7.981475521092414 =============================================== 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.