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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 16:57:07 -230.549527 7.385429 BFGS: 1 16:57:07 -230.274497 11.789022 BFGS: 2 16:57:07 -233.661578 1.950137 BFGS: 3 16:57:07 -234.021304 1.231704 BFGS: 4 16:57:07 -234.118715 0.541828 BFGS: 5 16:57:07 -234.132336 0.525052 BFGS: 6 16:57:07 -234.198198 0.415720 BFGS: 7 16:57:07 -234.245399 0.306242 BFGS: 8 16:57:07 -234.276364 0.257519 BFGS: 9 16:57:07 -234.293971 0.182374 BFGS: 10 16:57:07 -234.302330 0.125080 BFGS: 11 16:57:07 -234.310754 0.102957 BFGS: 12 16:57:07 -234.315912 0.049764 BFGS: 13 16:57:07 -234.316958 0.031656 BFGS: 14 16:57:07 -234.317166 0.023295 BFGS: 15 16:57:07 -234.317259 0.015545 BFGS: 16 16:57:07 -234.317318 0.012272 BFGS: 17 16:57:07 -234.317359 0.012441 BFGS: 18 16:57:07 -234.317411 0.013271 BFGS: 19 16:57:07 -234.317469 0.010250 BFGS: 20 16:57:07 -234.317501 0.007022 BFGS: 21 16:57:07 -234.317509 0.005888 BFGS: 22 16:57:07 -234.317510 0.005264 BFGS: 23 16:57:07 -234.317510 0.004800 BFGS: 24 16:57:07 -234.317513 0.003737 BFGS: 25 16:57:07 -234.317518 0.003401 BFGS: 26 16:57:07 -234.317525 0.003198 BFGS: 27 16:57:07 -234.317530 0.001724 BFGS: 28 16:57:07 -234.317531 0.000458 BFGS: 29 16:57:07 -234.317531 0.000079 BFGS: 30 16:57:07 -234.317531 0.000004 BFGS: 31 16:57:07 -234.317531 0.000001 BFGS: 32 16:57:07 -234.317531 0.000000 BFGS: 33 16:57:07 -234.317531 0.000000 BFGS: 34 16:57:07 -234.317531 0.000000 Minimization converged after 34 steps. Maximum force component: 2.0589734223142035e-09 eV/Angstrom Maximum stress component: 2.011699371562932e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03674024e-01 6.03674024e-01 0.00000000e+00] [3.96325976e-01 3.96325976e-01 1.43985995e-33] [8.96325976e-01 1.03674024e-01 5.00000000e-01] [1.03674024e-01 8.96325976e-01 5.00000000e-01] [6.18511273e-02 7.28882841e-01 0.00000000e+00] [9.38148873e-01 2.71117159e-01 3.27568139e-33] [7.71117159e-01 5.61851127e-01 5.00000000e-01] [2.28882841e-01 4.38148873e-01 5.00000000e-01] [4.38148873e-01 2.28882841e-01 5.00000000e-01] [5.61851127e-01 7.71117159e-01 5.00000000e-01] [7.28882841e-01 6.18511273e-02 0.00000000e+00] [2.71117159e-01 9.38148873e-01 1.58384595e-33] [8.68955572e-01 5.31650478e-01 0.00000000e+00] [1.31044428e-01 4.68349522e-01 3.45566389e-33] [9.68349522e-01 3.68955572e-01 5.00000000e-01] [3.16504782e-02 6.31044428e-01 5.00000000e-01] [6.31044428e-01 3.16504782e-02 5.00000000e-01] [3.68955572e-01 9.68349522e-01 5.00000000e-01] [5.31650478e-01 8.68955572e-01 0.00000000e+00] [4.68349522e-01 1.31044428e-01 2.21378468e-33] [8.14605442e-01 8.14605442e-01 2.50111634e-01] [1.85394558e-01 1.85394558e-01 2.50111634e-01] [6.85394558e-01 3.14605442e-01 7.50111634e-01] [3.14605442e-01 6.85394558e-01 7.50111634e-01] [6.85394558e-01 3.14605442e-01 2.49888366e-01] [3.14605442e-01 6.85394558e-01 2.49888366e-01] [8.14605442e-01 8.14605442e-01 7.49888366e-01] [1.85394558e-01 1.85394558e-01 7.49888366e-01]] cellpar = Cell([[10.259830158880792, 3.7045666083383324e-35, 8.978288115374536e-32], [3.938719634020695e-35, 10.259830158880794, -5.998270976652422e-18], [6.821282835014612e-32, -3.116435815766371e-18, 5.35032574542955]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05897342e-09 2.05897342e-09 -1.20164064e-27] [-2.05897342e-09 -2.05897342e-09 1.20586130e-27] [-2.05897342e-09 2.05897342e-09 -1.20691647e-27] [ 2.05897342e-09 -2.05897342e-09 1.20691647e-27] [ 2.37921061e-10 1.57233132e-09 -9.19374145e-28] [-2.37921061e-10 -1.57233132e-09 9.18978457e-28] [-1.57233132e-09 2.37921061e-10 -1.39229227e-28] [ 1.57233132e-09 -2.37921061e-10 1.39493019e-28] [-2.37921061e-10 1.57233132e-09 -9.18945483e-28] [ 2.37921061e-10 -1.57233132e-09 9.19357658e-28] [ 1.57233132e-09 2.37921061e-10 -1.38965436e-28] [-1.57233132e-09 -2.37921061e-10 1.39229227e-28] [ 7.75523205e-10 -9.98695643e-10 5.83873904e-28] [-7.75523205e-10 9.98695643e-10 -5.83610112e-28] [ 9.98695643e-10 7.75523205e-10 -4.53399156e-28] [-9.98695643e-10 -7.75523205e-10 4.53432130e-28] [-7.75523205e-10 -9.98695643e-10 5.84005800e-28] [ 7.75523205e-10 9.98695643e-10 -5.84005800e-28] [-9.98695643e-10 7.75523205e-10 -4.53399156e-28] [ 9.98695643e-10 -7.75523205e-10 4.53399156e-28] [-9.36461882e-10 -9.36461882e-10 -8.04704210e-10] [ 9.36461882e-10 9.36461882e-10 -8.04704210e-10] [ 9.36461882e-10 -9.36461882e-10 -8.04704210e-10] [-9.36461882e-10 9.36461882e-10 -8.04704210e-10] [ 9.36461882e-10 -9.36461882e-10 8.04704210e-10] [-9.36461882e-10 9.36461882e-10 8.04704210e-10] [-9.36461882e-10 -9.36461882e-10 8.04704210e-10] [ 9.36461882e-10 9.36461882e-10 8.04704210e-10]] stress = [1.07361840e-12 1.07361840e-12 2.01169937e-11 4.30120469e-27 1.79634625e-33 4.16006700e-49] energy per atom = -7.8105843705523545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0