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_ZhouJohnsonWadley_2004NISTretabulation_Ta__MO_568033730744_000 ==== 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 09:53:43 -238.797874 0.839727 BFGS: 1 09:53:44 -238.837021 0.827115 BFGS: 2 09:53:44 -238.970529 0.769550 BFGS: 3 09:53:44 -239.069909 0.706667 BFGS: 4 09:53:44 -239.144557 0.639428 BFGS: 5 09:53:44 -239.201611 0.568582 BFGS: 6 09:53:44 -239.246611 0.494624 BFGS: 7 09:53:44 -239.283846 0.417844 BFGS: 8 09:53:44 -239.316489 0.338328 BFGS: 9 09:53:44 -239.346645 0.275059 BFGS: 10 09:53:44 -239.375316 0.253308 BFGS: 11 09:53:44 -239.401981 0.190587 BFGS: 12 09:53:45 -239.418854 0.186590 BFGS: 13 09:53:45 -239.424377 0.164530 BFGS: 14 09:53:45 -239.427286 0.129517 BFGS: 15 09:53:45 -239.428358 0.116141 BFGS: 16 09:53:46 -239.430275 0.101676 BFGS: 17 09:53:46 -239.432045 0.099144 BFGS: 18 09:53:46 -239.433550 0.105734 BFGS: 19 09:53:46 -239.434769 0.112310 BFGS: 20 09:53:46 -239.436264 0.112591 BFGS: 21 09:53:46 -239.438081 0.098693 BFGS: 22 09:53:46 -239.439896 0.069061 BFGS: 23 09:53:46 -239.441350 0.055907 BFGS: 24 09:53:46 -239.442528 0.043526 BFGS: 25 09:53:46 -239.443500 0.021847 BFGS: 26 09:53:46 -239.444038 0.013879 BFGS: 27 09:53:46 -239.444187 0.010732 BFGS: 28 09:53:47 -239.444219 0.008148 BFGS: 29 09:53:47 -239.444238 0.005499 BFGS: 30 09:53:47 -239.444254 0.002736 BFGS: 31 09:53:47 -239.444260 0.001649 BFGS: 32 09:53:47 -239.444261 0.001604 BFGS: 33 09:53:47 -239.444262 0.001405 BFGS: 34 09:53:47 -239.444263 0.001099 BFGS: 35 09:53:47 -239.444264 0.000957 BFGS: 36 09:53:47 -239.444264 0.001038 BFGS: 37 09:53:47 -239.444265 0.001023 BFGS: 38 09:53:47 -239.444265 0.000865 BFGS: 39 09:53:47 -239.444265 0.000549 BFGS: 40 09:53:47 -239.444266 0.000470 BFGS: 41 09:53:48 -239.444266 0.000266 BFGS: 42 09:53:48 -239.444266 0.000094 BFGS: 43 09:53:48 -239.444266 0.000018 BFGS: 44 09:53:48 -239.444266 0.000005 BFGS: 45 09:53:48 -239.444266 0.000001 BFGS: 46 09:53:48 -239.444266 0.000000 BFGS: 47 09:53:49 -239.444266 0.000000 Minimization converged after 47 steps. Maximum force component: 3.2623618964326563e-09 eV/Angstrom Maximum stress component: 1.6060445057254383e-10 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] [6.01249004e-01 6.01249004e-01 1.75290034e-33] [3.98750996e-01 3.98750996e-01 0.00000000e+00] [8.98750996e-01 1.01249004e-01 5.00000000e-01] [1.01249004e-01 8.98750996e-01 5.00000000e-01] [6.57002886e-02 7.35592001e-01 0.00000000e+00] [9.34299711e-01 2.64407999e-01 2.80913516e-34] [7.64407999e-01 5.65700289e-01 5.00000000e-01] [2.35592001e-01 4.34299711e-01 5.00000000e-01] [4.34299711e-01 2.35592001e-01 5.00000000e-01] [5.65700289e-01 7.64407999e-01 5.00000000e-01] [7.35592001e-01 6.57002886e-02 0.00000000e+00] [2.64407999e-01 9.34299711e-01 7.83861075e-33] [8.68318352e-01 5.36399536e-01 0.00000000e+00] [1.31681648e-01 4.63600464e-01 4.95306711e-33] [9.63600464e-01 3.68318352e-01 5.00000000e-01] [3.63995358e-02 6.31681648e-01 5.00000000e-01] [6.31681648e-01 3.63995358e-02 5.00000000e-01] [3.68318352e-01 9.63600464e-01 5.00000000e-01] [5.36399536e-01 8.68318352e-01 5.12386253e-33] [4.63600464e-01 1.31681648e-01 0.00000000e+00] [8.16944600e-01 8.16944600e-01 2.50396515e-01] [1.83055400e-01 1.83055400e-01 2.50396515e-01] [6.83055400e-01 3.16944600e-01 7.50396515e-01] [3.16944600e-01 6.83055400e-01 7.50396515e-01] [6.83055400e-01 3.16944600e-01 2.49603485e-01] [3.16944600e-01 6.83055400e-01 2.49603485e-01] [8.16944600e-01 8.16944600e-01 7.49603485e-01] [1.83055400e-01 1.83055400e-01 7.49603485e-01]] cellpar = Cell([[10.147194363415501, 3.5917066114810964e-36, 1.6364479862877201e-31], [5.018047631827414e-36, 10.147194363415503, -2.9383492829919114e-19], [4.858227512446165e-32, -1.1068560518436344e-19, 5.356213509145573]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.37336851e-10 4.37336851e-10 -1.26764550e-29] [-4.37336851e-10 -4.37336851e-10 1.26640762e-29] [-4.37336851e-10 4.37336851e-10 -1.26558236e-29] [ 4.37336851e-10 -4.37336851e-10 1.26805813e-29] [ 3.26236190e-09 3.11328987e-10 -9.02348646e-30] [-3.26236190e-09 -3.11328987e-10 9.02348646e-30] [-3.11328987e-10 3.26236190e-09 -9.44690561e-29] [ 3.11328987e-10 -3.26236190e-09 9.44690561e-29] [-3.26236190e-09 3.11328987e-10 -9.01936018e-30] [ 3.26236190e-09 -3.11328987e-10 9.01936018e-30] [ 3.11328987e-10 3.26236190e-09 -9.44690561e-29] [-3.11328987e-10 -3.26236190e-09 9.44690561e-29] [-1.94437895e-09 -1.58888503e-09 4.60180068e-29] [ 1.94437895e-09 1.58888503e-09 -4.60180068e-29] [ 1.58888503e-09 -1.94437895e-09 5.63203886e-29] [-1.58888503e-09 1.94437895e-09 -5.63069782e-29] [ 1.94437895e-09 -1.58888503e-09 4.60211015e-29] [-1.94437895e-09 1.58888503e-09 -4.60262594e-29] [-1.58888503e-09 -1.94437895e-09 5.63121361e-29] [ 1.58888503e-09 1.94437895e-09 -5.63182176e-29] [-1.84987881e-09 -1.84987881e-09 1.51516563e-10] [ 1.84987881e-09 1.84987881e-09 1.51516563e-10] [ 1.84987881e-09 -1.84987881e-09 1.51516563e-10] [-1.84987881e-09 1.84987881e-09 1.51516563e-10] [ 1.84987881e-09 -1.84987881e-09 -1.51516563e-10] [-1.84987881e-09 1.84987881e-09 -1.51516563e-10] [-1.84987881e-09 -1.84987881e-09 -1.51516563e-10] [ 1.84987881e-09 1.84987881e-09 -1.51516563e-10]] stress = [-1.60604451e-10 -1.60604451e-10 -1.50632638e-10 -2.79777702e-26 -1.13393093e-34 -1.18879038e-50] energy per atom = -7.981475521092397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0