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 17:56:56 -239.412131 1.026849 BFGS: 1 17:56:57 -239.470746 1.007600 BFGS: 2 17:56:57 -239.645046 0.945545 BFGS: 3 17:56:57 -239.791978 0.882698 BFGS: 4 17:56:57 -239.917493 0.812616 BFGS: 5 17:56:57 -240.024278 0.731911 BFGS: 6 17:56:58 -240.113562 0.639098 BFGS: 7 17:56:58 -240.186054 0.533035 BFGS: 8 17:56:59 -240.242651 0.418563 BFGS: 9 17:56:59 -240.285672 0.360437 BFGS: 10 17:57:00 -240.317896 0.317945 BFGS: 11 17:57:00 -240.341826 0.230055 BFGS: 12 17:57:01 -240.355628 0.166196 BFGS: 13 17:57:02 -240.366747 0.151670 BFGS: 14 17:57:02 -240.371426 0.103285 BFGS: 15 17:57:02 -240.372862 0.072983 BFGS: 16 17:57:02 -240.373989 0.064367 BFGS: 17 17:57:02 -240.375415 0.061668 BFGS: 18 17:57:02 -240.376466 0.059453 BFGS: 19 17:57:02 -240.377036 0.073461 BFGS: 20 17:57:02 -240.377480 0.082761 BFGS: 21 17:57:02 -240.378141 0.086939 BFGS: 22 17:57:02 -240.379040 0.078532 BFGS: 23 17:57:02 -240.379934 0.054713 BFGS: 24 17:57:02 -240.380558 0.043834 BFGS: 25 17:57:02 -240.381000 0.034100 BFGS: 26 17:57:02 -240.381394 0.017824 BFGS: 27 17:57:02 -240.381631 0.009004 BFGS: 28 17:57:02 -240.381699 0.007472 BFGS: 29 17:57:02 -240.381713 0.005642 BFGS: 30 17:57:02 -240.381721 0.004419 BFGS: 31 17:57:02 -240.381735 0.004507 BFGS: 32 17:57:03 -240.381746 0.003031 BFGS: 33 17:57:03 -240.381753 0.002941 BFGS: 34 17:57:04 -240.381758 0.002396 BFGS: 35 17:57:04 -240.381761 0.001988 BFGS: 36 17:57:05 -240.381764 0.001411 BFGS: 37 17:57:05 -240.381765 0.000796 BFGS: 38 17:57:05 -240.381765 0.000490 BFGS: 39 17:57:05 -240.381765 0.000331 BFGS: 40 17:57:05 -240.381765 0.000138 BFGS: 41 17:57:05 -240.381765 0.000046 BFGS: 42 17:57:06 -240.381765 0.000015 BFGS: 43 17:57:06 -240.381765 0.000006 BFGS: 44 17:57:07 -240.381765 0.000002 BFGS: 45 17:57:07 -240.381765 0.000000 BFGS: 46 17:57:07 -240.381765 0.000000 BFGS: 47 17:57:08 -240.381765 0.000000 BFGS: 48 17:57:08 -240.381765 0.000000 Minimization converged after 48 steps. Maximum force component: 2.070909410969991e-09 eV/Angstrom Maximum stress component: 9.960366991971649e-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 2.61000861e-33] [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 3.80626255e-33] [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 4.25032652e-33] [2.61730779e-01 9.35282754e-01 0.00000000e+00] [8.68472992e-01 5.35653108e-01 6.88752272e-34] [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 2.53750837e-33] [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([[10.151070213130273, 5.544363089744809e-36, -1.073721805068244e-31], [3.880770794821803e-37, 10.151070213130263, 2.0146859518934432e-18], [9.75074144593592e-33, 1.0342055296532414e-18, 5.312892667841004]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.54517177e-09 -1.54517177e-09 -3.06670706e-28] [ 1.54517177e-09 1.54517177e-09 3.06670706e-28] [ 1.54517177e-09 -1.54517177e-09 -3.06670706e-28] [-1.54517177e-09 1.54517177e-09 3.06670706e-28] [-2.07090941e-09 -2.21726556e-10 -4.40061362e-29] [ 2.07090941e-09 2.21726556e-10 4.40061362e-29] [ 2.21726556e-10 -2.07090941e-09 -4.11014012e-28] [-2.21726556e-10 2.07090941e-09 4.11014012e-28] [ 2.07090941e-09 -2.21726556e-10 -4.40061362e-29] [-2.07090941e-09 2.21726556e-10 4.40061362e-29] [-2.21726556e-10 -2.07090941e-09 -4.11014012e-28] [ 2.21726556e-10 2.07090941e-09 4.11014012e-28] [ 9.32634263e-10 -5.39097534e-11 -1.06994849e-29] [-9.32634263e-10 5.39097534e-11 1.06994849e-29] [ 5.39097534e-11 9.32634263e-10 1.85083831e-28] [-5.39097534e-11 -9.32634263e-10 -1.85116574e-28] [-9.32634263e-10 -5.39097534e-11 -1.07035778e-29] [ 9.32634263e-10 5.39097534e-11 1.06994849e-29] [-5.39097534e-11 9.32634263e-10 1.85108388e-28] [ 5.39097534e-11 -9.32634263e-10 -1.85083831e-28] [ 1.25444958e-09 1.25444958e-09 -1.67226063e-10] [-1.25444958e-09 -1.25444958e-09 -1.67226063e-10] [-1.25444958e-09 1.25444958e-09 -1.67226063e-10] [ 1.25444958e-09 -1.25444958e-09 -1.67226063e-10] [-1.25444958e-09 1.25444958e-09 1.67226063e-10] [ 1.25444958e-09 -1.25444958e-09 1.67226063e-10] [ 1.25444958e-09 1.25444958e-09 1.67226063e-10] [-1.25444958e-09 -1.25444958e-09 1.67226063e-10]] stress = [ 8.47403417e-12 8.47403417e-12 -9.96036699e-12 6.95179695e-28 -2.05598683e-44 1.08801640e-60] energy per atom = -8.012725510503206 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0