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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== 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 09:53:11 -230.549527 7.385429 BFGS: 1 09:53:11 -230.274497 11.789022 BFGS: 2 09:53:11 -233.661578 1.950137 BFGS: 3 09:53:11 -234.021304 1.231704 BFGS: 4 09:53:12 -234.118715 0.541828 BFGS: 5 09:53:12 -234.132336 0.525052 BFGS: 6 09:53:12 -234.198198 0.415720 BFGS: 7 09:53:12 -234.245399 0.306242 BFGS: 8 09:53:12 -234.276364 0.257519 BFGS: 9 09:53:12 -234.293971 0.182374 BFGS: 10 09:53:12 -234.302330 0.125080 BFGS: 11 09:53:12 -234.310754 0.102957 BFGS: 12 09:53:12 -234.315912 0.049764 BFGS: 13 09:53:12 -234.316958 0.031656 BFGS: 14 09:53:12 -234.317166 0.023295 BFGS: 15 09:53:12 -234.317259 0.015545 BFGS: 16 09:53:12 -234.317318 0.012272 BFGS: 17 09:53:12 -234.317359 0.012441 BFGS: 18 09:53:12 -234.317411 0.013271 BFGS: 19 09:53:12 -234.317469 0.010250 BFGS: 20 09:53:12 -234.317501 0.007022 BFGS: 21 09:53:13 -234.317509 0.005888 BFGS: 22 09:53:13 -234.317510 0.005264 BFGS: 23 09:53:13 -234.317510 0.004800 BFGS: 24 09:53:13 -234.317513 0.003737 BFGS: 25 09:53:13 -234.317518 0.003401 BFGS: 26 09:53:13 -234.317525 0.003198 BFGS: 27 09:53:13 -234.317530 0.001724 BFGS: 28 09:53:13 -234.317531 0.000458 BFGS: 29 09:53:13 -234.317531 0.000079 BFGS: 30 09:53:13 -234.317531 0.000004 BFGS: 31 09:53:13 -234.317531 0.000001 BFGS: 32 09:53:13 -234.317531 0.000000 BFGS: 33 09:53:13 -234.317531 0.000000 BFGS: 34 09:53:13 -234.317531 0.000000 Minimization converged after 34 steps. Maximum force component: 2.058782214153788e-09 eV/Angstrom Maximum stress component: 2.0115191552335873e-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 5.75943981e-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 2.87971991e-33] [9.38148873e-01 2.71117159e-01 0.00000000e+00] [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 2.33977242e-33] [2.71117159e-01 9.38148873e-01 0.00000000e+00] [8.68955572e-01 5.31650478e-01 0.00000000e+00] [1.31044428e-01 4.68349522e-01 5.03950984e-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 1.43985995e-33] [4.68349522e-01 1.31044428e-01 0.00000000e+00] [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([[10.259830158880801, -2.0515284078498047e-35, -1.9162257485370602e-31], [2.1134114378378713e-35, 10.259830158880803, -9.548201956888548e-18], [-1.3407852504104634e-31, -4.954710658400338e-18, 5.350325745429542]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05878221e-09 2.05878221e-09 -1.91598380e-27] [-2.05878221e-09 -2.05878221e-09 1.91598380e-27] [-2.05878221e-09 2.05878221e-09 -1.91624759e-27] [ 2.05878221e-09 -2.05878221e-09 1.91598380e-27] [ 2.37908608e-10 1.57222722e-09 -1.46344035e-27] [-2.37908608e-10 -1.57222722e-09 1.46314359e-27] [-1.57222722e-09 2.37908608e-10 -2.21407119e-28] [ 1.57222722e-09 -2.37908608e-10 2.21407119e-28] [-2.37908608e-10 1.57222722e-09 -1.46298696e-27] [ 2.37908608e-10 -1.57222722e-09 1.46330846e-27] [ 1.57222722e-09 2.37908608e-10 -2.21440093e-28] [-1.57222722e-09 -2.37908608e-10 2.21275223e-28] [ 7.75495456e-10 -9.98648632e-10 9.29381741e-28] [-7.75495456e-10 9.98648632e-10 -9.29381741e-28] [ 9.98648632e-10 7.75495456e-10 -7.21706609e-28] [-9.98648632e-10 -7.75495456e-10 7.21970400e-28] [-7.75495456e-10 -9.98648632e-10 9.29381741e-28] [ 7.75495456e-10 9.98648632e-10 -9.29381741e-28] [-9.98648632e-10 7.75495456e-10 -7.21706609e-28] [ 9.98648632e-10 -7.75495456e-10 7.21706609e-28] [-9.36360984e-10 -9.36360984e-10 -8.04631423e-10] [ 9.36360984e-10 9.36360984e-10 -8.04631423e-10] [ 9.36360984e-10 -9.36360984e-10 -8.04631423e-10] [-9.36360984e-10 9.36360984e-10 -8.04631423e-10] [ 9.36360984e-10 -9.36360984e-10 8.04631423e-10] [-9.36360984e-10 9.36360984e-10 8.04631423e-10] [-9.36360984e-10 -9.36360984e-10 8.04631423e-10] [ 9.36360984e-10 9.36360984e-10 8.04631423e-10]] stress = [ 1.07298369e-12 1.07298369e-12 2.01151916e-11 -2.21005519e-27 7.18538499e-33 -8.32013399e-49] energy per atom = -7.810584370552349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0