element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 17:43:05 -239.412131 1.0268 BFGS: 1 17:43:05 -239.470746 1.0076 BFGS: 2 17:43:05 -239.645046 0.9455 BFGS: 3 17:43:06 -239.791978 0.8827 BFGS: 4 17:43:06 -239.917493 0.8126 BFGS: 5 17:43:06 -240.024278 0.7319 BFGS: 6 17:43:06 -240.113562 0.6391 BFGS: 7 17:43:06 -240.186054 0.5330 BFGS: 8 17:43:06 -240.242651 0.4186 BFGS: 9 17:43:06 -240.285672 0.3604 BFGS: 10 17:43:06 -240.317896 0.3179 BFGS: 11 17:43:06 -240.341826 0.2301 BFGS: 12 17:43:06 -240.355628 0.1662 BFGS: 13 17:43:06 -240.366747 0.1517 BFGS: 14 17:43:06 -240.371426 0.1033 BFGS: 15 17:43:06 -240.372862 0.0730 BFGS: 16 17:43:06 -240.373989 0.0644 BFGS: 17 17:43:06 -240.375415 0.0617 BFGS: 18 17:43:06 -240.376466 0.0595 BFGS: 19 17:43:06 -240.377036 0.0735 BFGS: 20 17:43:06 -240.377480 0.0828 BFGS: 21 17:43:06 -240.378141 0.0869 BFGS: 22 17:43:06 -240.379040 0.0785 BFGS: 23 17:43:06 -240.379934 0.0547 BFGS: 24 17:43:06 -240.380558 0.0438 BFGS: 25 17:43:06 -240.381000 0.0341 BFGS: 26 17:43:06 -240.381394 0.0178 BFGS: 27 17:43:06 -240.381631 0.0090 BFGS: 28 17:43:06 -240.381699 0.0075 BFGS: 29 17:43:06 -240.381713 0.0056 BFGS: 30 17:43:06 -240.381721 0.0044 BFGS: 31 17:43:06 -240.381735 0.0045 BFGS: 32 17:43:06 -240.381746 0.0030 BFGS: 33 17:43:06 -240.381753 0.0029 BFGS: 34 17:43:06 -240.381758 0.0024 BFGS: 35 17:43:06 -240.381761 0.0020 BFGS: 36 17:43:06 -240.381764 0.0014 BFGS: 37 17:43:06 -240.381765 0.0008 BFGS: 38 17:43:06 -240.381765 0.0005 BFGS: 39 17:43:06 -240.381765 0.0003 BFGS: 40 17:43:06 -240.381765 0.0001 BFGS: 41 17:43:06 -240.381765 0.0000 BFGS: 42 17:43:06 -240.381765 0.0000 BFGS: 43 17:43:06 -240.381765 0.0000 BFGS: 44 17:43:06 -240.381765 0.0000 BFGS: 45 17:43:06 -240.381765 0.0000 BFGS: 46 17:43:06 -240.381765 0.0000 BFGS: 47 17:43:06 -240.381765 0.0000 BFGS: 48 17:43:06 -240.381765 0.0000 Minimization converged after 48 steps. Maximum force component: 2.0709233954432923e-09 eV/Angstrom Maximum stress component: 9.960198064405295e-12 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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.02099384e-01 6.02099384e-01 0.00000000e+00] [3.97900616e-01 3.97900616e-01 0.00000000e+00] [8.97900616e-01 1.02099384e-01 5.00000000e-01] [1.02099384e-01 8.97900616e-01 5.00000000e-01] [6.47172461e-02 7.38269221e-01 0.00000000e+00] [9.35282754e-01 2.61730779e-01 0.00000000e+00] [7.61730779e-01 5.64717246e-01 5.00000000e-01] [2.38269221e-01 4.35282754e-01 5.00000000e-01] [4.35282754e-01 2.38269221e-01 5.00000000e-01] [5.64717246e-01 7.61730779e-01 5.00000000e-01] [7.38269221e-01 6.47172461e-02 4.06001339e-33] [2.61730779e-01 9.35282754e-01 0.00000000e+00] [8.68472992e-01 5.35653108e-01 0.00000000e+00] [1.31527008e-01 4.64346892e-01 0.00000000e+00] [9.64346892e-01 3.68472992e-01 5.00000000e-01] [3.56531084e-02 6.31527008e-01 5.00000000e-01] [6.31527008e-01 3.56531084e-02 5.00000000e-01] [3.68472992e-01 9.64346892e-01 5.00000000e-01] [5.35653108e-01 8.68472992e-01 0.00000000e+00] [4.64346892e-01 1.31527008e-01 0.00000000e+00] [8.16078687e-01 8.16078687e-01 2.50966965e-01] [1.83921313e-01 1.83921313e-01 2.50966965e-01] [6.83921313e-01 3.16078687e-01 7.50966965e-01] [3.16078687e-01 6.83921313e-01 7.50966965e-01] [6.83921313e-01 3.16078687e-01 2.49033035e-01] [3.16078687e-01 6.83921313e-01 2.49033035e-01] [8.16078687e-01 8.16078687e-01 7.49033035e-01] [1.83921313e-01 1.83921313e-01 7.49033035e-01]] cellpar = Cell([[10.151070213130266, 1.6608815807105737e-36, -1.7700652319399518e-32], [-1.3030668269976722e-36, 10.151070213130271, -4.379885977226785e-17], [-1.220083365058055e-33, -2.2588992043717793e-17, 5.312892667841004]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.54517286e-09 -1.54517286e-09 6.66696301e-27] [ 1.54517286e-09 1.54517286e-09 -6.66696301e-27] [ 1.54517286e-09 -1.54517286e-09 6.66696301e-27] [-1.54517286e-09 1.54517286e-09 -6.66696301e-27] [-2.07092340e-09 -2.21727554e-10 9.56623201e-28] [ 2.07092340e-09 2.21727554e-10 -9.56754174e-28] [ 2.21727554e-10 -2.07092340e-09 8.93542075e-27] [-2.21727554e-10 2.07092340e-09 -8.93555172e-27] [ 2.07092340e-09 -2.21727554e-10 9.56688687e-28] [-2.07092340e-09 2.21727554e-10 -9.56688687e-28] [-2.21727554e-10 -2.07092340e-09 8.93522429e-27] [ 2.21727554e-10 2.07092340e-09 -8.93548623e-27] [ 9.32639590e-10 -5.39112522e-11 2.32611077e-28] [-9.32639590e-10 5.39112522e-11 -2.32611077e-28] [ 5.39112522e-11 9.32639590e-10 -4.02406345e-27] [-5.39112522e-11 -9.32639590e-10 4.02406345e-27] [-9.32639590e-10 -5.39112522e-11 2.32611077e-28] [ 9.32639590e-10 5.39112522e-11 -2.32611077e-28] [-5.39112522e-11 9.32639590e-10 -4.02406345e-27] [ 5.39112522e-11 -9.32639590e-10 4.02406345e-27] [ 1.25445481e-09 1.25445481e-09 -1.67224203e-10] [-1.25445481e-09 -1.25445481e-09 -1.67224203e-10] [-1.25445481e-09 1.25445481e-09 -1.67224203e-10] [ 1.25445481e-09 -1.25445481e-09 -1.67224203e-10] [-1.25445481e-09 1.25445481e-09 1.67224203e-10] [ 1.25445481e-09 -1.25445481e-09 1.67224203e-10] [ 1.25445481e-09 1.25445481e-09 1.67224203e-10] [-1.25445481e-09 -1.25445481e-09 1.67224203e-10]] stress = [ 8.47435905e-12 8.47435905e-12 -9.96019806e-12 1.89787593e-27 -2.28548084e-34 2.77471603e-50] energy per atom = -8.012725510503207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0