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_ChenFangLiu_2019_WTa__MO_645806019892_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 16:56:54 -239.133890 0.824383 BFGS: 1 16:56:54 -239.188470 0.830506 BFGS: 2 16:56:54 -239.337948 0.810615 BFGS: 3 16:56:54 -239.423197 0.764276 BFGS: 4 16:56:54 -239.476733 0.707561 BFGS: 5 16:56:54 -239.518791 0.644357 BFGS: 6 16:56:54 -239.559883 0.576181 BFGS: 7 16:56:54 -239.603424 0.504974 BFGS: 8 16:56:54 -239.649575 0.431573 BFGS: 9 16:56:54 -239.697087 0.383572 BFGS: 10 16:56:54 -239.743880 0.359753 BFGS: 11 16:56:54 -239.787145 0.309093 BFGS: 12 16:56:54 -239.823088 0.301677 BFGS: 13 16:56:54 -239.846846 0.311488 BFGS: 14 16:56:54 -239.855771 0.307776 BFGS: 15 16:56:54 -239.862995 0.291691 BFGS: 16 16:56:54 -239.869315 0.260894 BFGS: 17 16:56:54 -239.872971 0.232693 BFGS: 18 16:56:54 -239.877968 0.182822 BFGS: 19 16:56:54 -239.881940 0.132676 BFGS: 20 16:56:54 -239.884283 0.097800 BFGS: 21 16:56:55 -239.885737 0.077484 BFGS: 22 16:56:55 -239.887536 0.070031 BFGS: 23 16:56:55 -239.889016 0.051627 BFGS: 24 16:56:55 -239.889626 0.020082 BFGS: 25 16:56:55 -239.889734 0.010363 BFGS: 26 16:56:55 -239.889750 0.005437 BFGS: 27 16:56:55 -239.889762 0.004476 BFGS: 28 16:56:55 -239.889771 0.002475 BFGS: 29 16:56:55 -239.889773 0.001227 BFGS: 30 16:56:55 -239.889774 0.001191 BFGS: 31 16:56:55 -239.889774 0.001029 BFGS: 32 16:56:55 -239.889775 0.001011 BFGS: 33 16:56:55 -239.889776 0.001017 BFGS: 34 16:56:55 -239.889776 0.000486 BFGS: 35 16:56:55 -239.889776 0.000089 BFGS: 36 16:56:55 -239.889776 0.000013 BFGS: 37 16:56:55 -239.889776 0.000007 BFGS: 38 16:56:55 -239.889776 0.000006 BFGS: 39 16:56:55 -239.889776 0.000004 BFGS: 40 16:56:55 -239.889776 0.000003 BFGS: 41 16:56:55 -239.889776 0.000001 BFGS: 42 16:56:55 -239.889776 0.000000 BFGS: 43 16:56:56 -239.889776 0.000000 BFGS: 44 16:56:56 -239.889776 0.000000 Minimization converged after 44 steps. Maximum force component: 3.1881413627523405e-09 eV/Angstrom Maximum stress component: 8.300802381127359e-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] [6.01179452e-01 6.01179452e-01 3.40381123e-33] [3.98820548e-01 3.98820548e-01 0.00000000e+00] [8.98820548e-01 1.01179452e-01 5.00000000e-01] [1.01179452e-01 8.98820548e-01 5.00000000e-01] [6.69381358e-02 7.33679595e-01 0.00000000e+00] [9.33061864e-01 2.66320405e-01 1.98555655e-33] [7.66320405e-01 5.66938136e-01 5.00000000e-01] [2.33679595e-01 4.33061864e-01 5.00000000e-01] [4.33061864e-01 2.33679595e-01 5.00000000e-01] [5.66938136e-01 7.66320405e-01 5.00000000e-01] [7.33679595e-01 6.69381358e-02 3.36835486e-33] [2.66320405e-01 9.33061864e-01 0.00000000e+00] [8.68210217e-01 5.36987586e-01 2.41103295e-33] [1.31789783e-01 4.63012414e-01 0.00000000e+00] [9.63012414e-01 3.68210217e-01 5.00000000e-01] [3.69875856e-02 6.31789783e-01 5.00000000e-01] [6.31789783e-01 3.69875856e-02 5.00000000e-01] [3.68210217e-01 9.63012414e-01 5.00000000e-01] [5.36987586e-01 8.68210217e-01 4.82206591e-33] [4.63012414e-01 1.31789783e-01 0.00000000e+00] [8.17985814e-01 8.17985814e-01 2.50267837e-01] [1.82014186e-01 1.82014186e-01 2.50267837e-01] [6.82014186e-01 3.17985814e-01 7.50267837e-01] [3.17985814e-01 6.82014186e-01 7.50267837e-01] [6.82014186e-01 3.17985814e-01 2.49732163e-01] [3.17985814e-01 6.82014186e-01 2.49732163e-01] [8.17985814e-01 8.17985814e-01 7.49732163e-01] [1.82014186e-01 1.82014186e-01 7.49732163e-01]] cellpar = Cell([[10.128329848395238, 8.689109225583978e-36, -7.0387016880955e-32], [-4.059958160724977e-36, 10.128329848395241, -7.766064056610541e-18], [-3.1610735593428114e-32, -4.082352944187464e-18, 5.431831033463816]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.29932795e-10 -5.29932795e-10 4.06309609e-28] [ 5.29932795e-10 5.29932795e-10 -4.06347270e-28] [ 5.29932795e-10 -5.29932795e-10 4.06368192e-28] [-5.29932795e-10 5.29932795e-10 -4.06334716e-28] [-2.41196880e-09 2.49307836e-10 -1.91139975e-28] [ 2.41196880e-09 -2.49307836e-10 1.91160897e-28] [-2.49307836e-10 -2.41196880e-09 1.84943362e-27] [ 2.49307836e-10 2.41196880e-09 -1.84941688e-27] [ 2.41196880e-09 2.49307836e-10 -1.91177635e-28] [-2.41196880e-09 -2.49307836e-10 1.91127421e-28] [ 2.49307836e-10 -2.41196880e-09 1.84942525e-27] [-2.49307836e-10 2.41196880e-09 -1.84941688e-27] [ 3.97543779e-10 3.18814136e-09 -2.44456000e-27] [-3.97543779e-10 -3.18814136e-09 2.44456000e-27] [-3.18814136e-09 3.97543779e-10 -3.04823253e-28] [ 3.18814136e-09 -3.97543779e-10 3.04789777e-28] [-3.97543779e-10 3.18814136e-09 -2.44456000e-27] [ 3.97543779e-10 -3.18814136e-09 2.44456000e-27] [ 3.18814136e-09 3.97543779e-10 -3.04789777e-28] [-3.18814136e-09 -3.97543779e-10 3.04823253e-28] [-1.24637703e-09 -1.24637703e-09 3.61141299e-10] [ 1.24637703e-09 1.24637703e-09 3.61141299e-10] [ 1.24637703e-09 -1.24637703e-09 3.61141299e-10] [-1.24637703e-09 1.24637703e-09 3.61141299e-10] [ 1.24637703e-09 -1.24637703e-09 -3.61141299e-10] [-1.24637703e-09 1.24637703e-09 -3.61141299e-10] [-1.24637703e-09 -1.24637703e-09 -3.61141299e-10] [ 1.24637703e-09 1.24637703e-09 -3.61141299e-10]] stress = [ 8.30080238e-11 8.30080238e-11 2.02498817e-11 -2.45328314e-27 5.60113942e-35 -3.33499378e-51] energy per atom = -7.996325880775356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0