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 16:56:30 -230.549527 7.385429 BFGS: 1 16:56:30 -230.274497 11.789022 BFGS: 2 16:56:30 -233.661578 1.950137 BFGS: 3 16:56:30 -234.021304 1.231704 BFGS: 4 16:56:30 -234.118715 0.541828 BFGS: 5 16:56:30 -234.132336 0.525052 BFGS: 6 16:56:30 -234.198198 0.415720 BFGS: 7 16:56:30 -234.245399 0.306242 BFGS: 8 16:56:30 -234.276364 0.257519 BFGS: 9 16:56:30 -234.293971 0.182374 BFGS: 10 16:56:30 -234.302330 0.125080 BFGS: 11 16:56:30 -234.310754 0.102957 BFGS: 12 16:56:30 -234.315912 0.049764 BFGS: 13 16:56:30 -234.316958 0.031656 BFGS: 14 16:56:30 -234.317166 0.023295 BFGS: 15 16:56:30 -234.317259 0.015545 BFGS: 16 16:56:30 -234.317318 0.012272 BFGS: 17 16:56:30 -234.317359 0.012441 BFGS: 18 16:56:30 -234.317411 0.013271 BFGS: 19 16:56:30 -234.317469 0.010250 BFGS: 20 16:56:30 -234.317501 0.007022 BFGS: 21 16:56:30 -234.317509 0.005888 BFGS: 22 16:56:30 -234.317510 0.005264 BFGS: 23 16:56:30 -234.317510 0.004800 BFGS: 24 16:56:30 -234.317513 0.003737 BFGS: 25 16:56:30 -234.317518 0.003401 BFGS: 26 16:56:30 -234.317525 0.003198 BFGS: 27 16:56:30 -234.317530 0.001724 BFGS: 28 16:56:30 -234.317531 0.000458 BFGS: 29 16:56:30 -234.317531 0.000079 BFGS: 30 16:56:30 -234.317531 0.000004 BFGS: 31 16:56:30 -234.317531 0.000001 BFGS: 32 16:56:30 -234.317531 0.000000 BFGS: 33 16:56:30 -234.317531 0.000000 BFGS: 34 16:56:30 -234.317531 0.000000 Minimization converged after 34 steps. Maximum force component: 2.0590526523395222e-09 eV/Angstrom Maximum stress component: 2.0114467252590146e-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 3.65364463e-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 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 1.15638752e-33] [2.71117159e-01 9.38148873e-01 0.00000000e+00] [8.68955572e-01 5.31650478e-01 1.69183545e-33] [1.31044428e-01 4.68349522e-01 0.00000000e+00] [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 5.90342581e-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, -1.2650906179170918e-35, 1.0128556826379443e-31], [1.715050742180913e-35, 10.259830158880803, -2.1012817731023384e-18], [-6.023205933260688e-32, -1.0996807867995702e-18, 5.350325745429539]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05905265e-09 2.05905265e-09 -4.21180159e-28] [-2.05905265e-09 -2.05905265e-09 4.23818073e-28] [-2.05905265e-09 2.05905265e-09 -4.23818073e-28] [ 2.05905265e-09 -2.05905265e-09 4.21707742e-28] [ 2.37957993e-10 1.57227018e-09 -3.22143334e-28] [-2.37957993e-10 -1.57227018e-09 3.22011438e-28] [-1.57227018e-09 2.37957993e-10 -4.87353870e-29] [ 1.57227018e-09 -2.37957993e-10 4.86034913e-29] [-2.37957993e-10 1.57227018e-09 -3.22011438e-28] [ 2.37957993e-10 -1.57227018e-09 3.22011438e-28] [ 1.57227018e-09 2.37957993e-10 -4.87353870e-29] [-1.57227018e-09 -2.37957993e-10 4.87353870e-29] [ 7.75530615e-10 -9.98610757e-10 2.05132174e-28] [-7.75530615e-10 9.98610757e-10 -2.04258364e-28] [ 9.98610757e-10 7.75530615e-10 -1.58833852e-28] [-9.98610757e-10 -7.75530615e-10 1.58833852e-28] [-7.75530615e-10 -9.98610757e-10 2.04522156e-28] [ 7.75530615e-10 9.98610757e-10 -2.05049739e-28] [-9.98610757e-10 7.75530615e-10 -1.59097644e-28] [ 9.98610757e-10 -7.75530615e-10 1.59097644e-28] [-9.36558781e-10 -9.36558781e-10 -8.04789886e-10] [ 9.36558781e-10 9.36558781e-10 -8.04789886e-10] [ 9.36558781e-10 -9.36558781e-10 -8.04789886e-10] [-9.36558781e-10 9.36558781e-10 -8.04789886e-10] [ 9.36558781e-10 -9.36558781e-10 8.04789886e-10] [-9.36558781e-10 9.36558781e-10 8.04789886e-10] [-9.36558781e-10 -9.36558781e-10 8.04789886e-10] [ 9.36558781e-10 9.36558781e-10 8.04789886e-10]] stress = [1.07288536e-12 1.07288536e-12 2.01144673e-11 2.21626818e-27 1.07780775e-32 1.29943322e-48] energy per atom = -7.810584370552347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0