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 17:43:19 -230.549527 7.3854 BFGS: 1 17:43:19 -230.274497 11.7890 BFGS: 2 17:43:19 -233.661578 1.9501 BFGS: 3 17:43:19 -234.021304 1.2317 BFGS: 4 17:43:19 -234.118715 0.5418 BFGS: 5 17:43:19 -234.132336 0.5251 BFGS: 6 17:43:19 -234.198198 0.4157 BFGS: 7 17:43:19 -234.245399 0.3062 BFGS: 8 17:43:19 -234.276364 0.2575 BFGS: 9 17:43:19 -234.293971 0.1824 BFGS: 10 17:43:19 -234.302330 0.1251 BFGS: 11 17:43:19 -234.310754 0.1030 BFGS: 12 17:43:19 -234.315912 0.0498 BFGS: 13 17:43:19 -234.316958 0.0317 BFGS: 14 17:43:19 -234.317166 0.0233 BFGS: 15 17:43:19 -234.317259 0.0155 BFGS: 16 17:43:19 -234.317318 0.0123 BFGS: 17 17:43:19 -234.317359 0.0124 BFGS: 18 17:43:19 -234.317411 0.0133 BFGS: 19 17:43:19 -234.317469 0.0103 BFGS: 20 17:43:19 -234.317501 0.0070 BFGS: 21 17:43:19 -234.317509 0.0059 BFGS: 22 17:43:19 -234.317510 0.0053 BFGS: 23 17:43:19 -234.317510 0.0048 BFGS: 24 17:43:19 -234.317513 0.0037 BFGS: 25 17:43:19 -234.317518 0.0034 BFGS: 26 17:43:19 -234.317525 0.0032 BFGS: 27 17:43:19 -234.317530 0.0017 BFGS: 28 17:43:20 -234.317531 0.0005 BFGS: 29 17:43:20 -234.317531 0.0001 BFGS: 30 17:43:20 -234.317531 0.0000 BFGS: 31 17:43:20 -234.317531 0.0000 BFGS: 32 17:43:20 -234.317531 0.0000 BFGS: 33 17:43:20 -234.317531 0.0000 BFGS: 34 17:43:20 -234.317531 0.0000 Minimization converged after 34 steps. Maximum force component: 2.0589690230554676e-09 eV/Angstrom Maximum stress component: 2.0113664607640378e-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 1.22388096e-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 2.59174792e-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 1.41286258e-33] [2.71117159e-01 9.38148873e-01 0.00000000e+00] [8.68955572e-01 5.31650478e-01 5.75943981e-34] [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 0.00000000e+00] [4.68349522e-01 1.31044428e-01 7.48727176e-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([[10.25983015888079, 3.4067219740334826e-36, 7.484443771244544e-32], [1.9156509593463925e-35, 10.25983015888079, 4.942910741061062e-18], [-2.5280544929728936e-32, 2.5607808870664035e-18, 5.350325745429544]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05896902e-09 2.05896902e-09 9.93011167e-28] [-2.05896902e-09 -2.05896902e-09 -9.93011167e-28] [-2.05896902e-09 2.05896902e-09 9.90373253e-28] [ 2.05896902e-09 -2.05896902e-09 -9.90373253e-28] [ 2.37954819e-10 1.57225720e-09 7.57339415e-28] [-2.37954819e-10 -1.57225720e-09 -7.57570233e-28] [-1.57225720e-09 2.37954819e-10 1.14376452e-28] [ 1.57225720e-09 -2.37954819e-10 -1.14640244e-28] [-2.37954819e-10 1.57225720e-09 7.57603206e-28] [ 2.37954819e-10 -1.57225720e-09 -7.57372389e-28] [ 1.57225720e-09 2.37954819e-10 1.14640244e-28] [-1.57225720e-09 -2.37954819e-10 -1.14508348e-28] [ 7.75486911e-10 -9.98592918e-10 -4.81095260e-28] [-7.75486911e-10 9.98592918e-10 4.81095260e-28] [ 9.98592918e-10 7.75486911e-10 3.73658236e-28] [-9.98592918e-10 -7.75486911e-10 -3.73608775e-28] [-7.75486911e-10 -9.98592918e-10 -4.81095260e-28] [ 7.75486911e-10 9.98592918e-10 4.81095260e-28] [-9.98592918e-10 7.75486911e-10 3.73608775e-28] [ 9.98592918e-10 -7.75486911e-10 -3.73608775e-28] [-9.36506155e-10 -9.36506155e-10 -8.04739497e-10] [ 9.36506155e-10 9.36506155e-10 -8.04739497e-10] [ 9.36506155e-10 -9.36506155e-10 -8.04739497e-10] [-9.36506155e-10 9.36506155e-10 -8.04739497e-10] [ 9.36506155e-10 -9.36506155e-10 8.04739497e-10] [-9.36506155e-10 9.36506155e-10 8.04739497e-10] [-9.36506155e-10 -9.36506155e-10 8.04739497e-10] [ 9.36506155e-10 9.36506155e-10 8.04739497e-10]] stress = [ 1.07210445e-12 1.07210445e-12 2.01136646e-11 -1.09225142e-28 3.59269249e-33 -1.08726729e-64] energy per atom = -7.810584370552364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0